NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3150	3.174	26.96	A	0.9597
3148	3.176	25.05	A	0.9597
3148	3.177	26.06	A	0.9597
3147	3.177	18.08	A	0.9597
3129	3.196	0.5412	A	0.9597
3127	3.197	16.83	A	0.9597
3121	3.205	127	A	0.9597
3120	3.205	34.55	A	0.9597
3119	3.207	127.4	A	0.9597
3109	3.217	11.91	A	0.9597
3104	3.222	22.05	A	0.9597
3101	3.225	6.923	A	0.9597
3100	3.226	20.81	A	0.9597
3100	3.226	8.172	A	0.9597
3099	3.227	15.26	A	0.9597
3098	3.228	25.68	A	0.9597
3096	3.23	13.94	A	0.9597
3095	3.231	1.067	A	0.9597
3093	3.233	1.315	A	0.9597
3093	3.233	9.063	A	0.9597
3085	3.241	42.28	A	0.9597
3084	3.242	54.33	A	0.9597
3083	3.243	9.416	A	0.9597
3082	3.245	13.22	A	0.9597
3081	3.245	26.01	A	0.9597
3080	3.247	17.83	A	0.9597
3076	3.251	11.95	A	0.9597
3073	3.255	0.1828	A	0.9597
3072	3.255	0.6784	A	0.9597
3072	3.255	2.94	A	0.9597
3070	3.257	0.4309	A	0.9597
3069	3.258	0.2448	A	0.9597
1615	6.193	0.1464	A	0.9691
1612	6.204	1.392	A	0.9691
1611	6.208	4.811	A	0.9691
1609	6.214	70.45	A	0.9691
1602	6.242	132.3	A	0.9691
1598	6.259	148.6	A	0.9691
1593	6.276	3.601	A	0.9691
1588	6.296	1291	A	0.9691
1580	6.33	242.8	A	0.9691
1576	6.344	15.61	A	0.9691
1574	6.354	338.2	A	0.9691
1572	6.36	3527	A	0.9691
1572	6.36	463.9	A	0.9691
1569	6.373	1278	A	0.9691
1560	6.412	52.96	A	0.9691
1553	6.44	317.1	A	0.9691
1541	6.49	21.62	A	0.9691
1513	6.61	104.7	A	0.9691
1512	6.615	325.8	A	0.9691
1503	6.653	56.09	A	0.9691
1502	6.658	307.3	A	0.9691
1495	6.688	6.737	A	0.9691
1490	6.711	45.62	A	0.9691
1487	6.725	51.49	A	0.9691
1478	6.765	139.9	A	0.9691
1472	6.792	3.791	A	0.9691
1466	6.823	57.93	A	0.9691
1457	6.864	159.4	A	0.9691
1454	6.876	100.2	A	0.9691
1449	6.903	20.56	A	0.9691
1447	6.91	360.7	A	0.9691
1440	6.945	94.36	A	0.9691
1438	6.955	21.36	A	0.9691
1436	6.966	36.08	A	0.9691
1430	6.991	1063	A	0.9691
1426	7.013	17.36	A	0.9691
1412	7.085	165.8	A	0.9691
1409	7.098	8.151	A	0.9691
1398	7.151	33.08	A	0.9691
1375	7.273	156.8	A	0.9691
1353	7.39	156.4	A	0.9691
1348	7.417	75.17	A	0.9691
1347	7.424	1.835	A	0.9691
1341	7.46	83.73	A	0.9691
1339	7.468	6.47	A	0.9691
1336	7.485	559.4	A	0.9691
1329	7.526	164.3	A	0.9691
1326	7.543	245.6	A	0.9691
1320	7.574	394.3	A	0.9691
1319	7.583	416.4	A	0.9691
1314	7.608	18.51	A	0.9691
1314	7.61	31.98	A	0.9691
1309	7.641	343.3	A	0.9691
1302	7.68	620	A	0.9691
1299	7.695	498	A	0.9691
1299	7.698	15.19	A	0.9691
1297	7.71	114.4	A	0.9691
1289	7.757	8.389	A	0.9691
1283	7.796	204.9	A	0.9691
1275	7.844	1.823	A	0.9691
1268	7.884	3.263	A	0.9691
1260	7.935	1081	A	0.9691
1253	7.981	128.9	A	0.9691
1252	7.987	804	A	0.9691
1242	8.048	5.539	A	0.9691
1239	8.073	190	A	0.9691
1235	8.096	1708	A	0.9691
1230	8.131	418.3	A	0.9691
1224	8.173	34.98	A	0.9691
1214	8.236	64.91	A	0.9691
1208	8.281	216.3	A	0.9691
1198	8.351	138.9	A	0.9691
1196	8.363	4.403	A	0.9691
1185	8.44	99.09	A	0.9691
1177	8.493	131.3	A	0.9691
1175	8.509	34.89	A	0.9691
1174	8.515	2.437	A	0.9691
1173	8.526	15.33	A	0.9691
1168	8.56	42.78	A	0.9691
1147	8.717	2.884	A	0.9691
1132	8.832	4.199	A	0.9691
1122	8.915	12.86	A	0.9691
1118	8.948	18.73	A	0.9691
1116	8.959	52.16	A	0.9691
1107	9.032	297.3	A	0.9691
1106	9.039	35.37	A	0.9691
1090	9.173	8.051	A	0.9691
1086	9.208	34.32	A	0.9794
1078	9.28	26.67	A	0.9794
1074	9.31	0.1165	A	0.9794
1072	9.326	2.929	A	0.9794
1069	9.357	0.9822	A	0.9794
1064	9.403	7.311	A	0.9794
1061	9.422	15.17	A	0.9794
1050	9.523	1.243	A	0.9794
1038	9.636	0.3349	A	0.9794
1002	9.979	83.2	A	0.9794
1001	9.985	0.6744	A	0.9794
997.6	10.02	19.85	A	0.9794
996.6	10.03	285.6	A	0.9794
992.6	10.07	3.617	A	0.9794
990.4	10.1	3.112	A	0.9794
975.3	10.25	0.0132	A	0.9794
975.1	10.26	0.0714	A	0.9794
971.3	10.3	0.0695	A	0.9794
969.5	10.31	0.0085	A	0.9794
967.7	10.33	0.043	A	0.9794
956.7	10.45	0.092	A	0.9794
954.8	10.47	0.1569	A	0.9794
932.2	10.73	1.445	A	0.9794
928.5	10.77	0.0746	A	0.9794
926.8	10.79	0.9014	A	0.9794
924.4	10.82	0.8455	A	0.9794
919.3	10.88	0.3012	A	0.9794
914.3	10.94	55.38	A	0.9794
891.8	11.21	1.782	A	0.9794
886.9	11.28	135.7	A	0.9794
886.3	11.28	38.11	A	0.9794
863.5	11.58	1.45	A	0.9794
862.5	11.59	5.669	A	0.9794
856.8	11.67	5.422	A	0.9794
855.9	11.68	3.469	A	0.9794
855	11.7	1.976	A	0.9794
850.9	11.75	5.521	A	0.9794
847.7	11.8	0.2898	A	0.9794
846.6	11.81	67.48	A	0.9794
845.7	11.82	29.11	A	0.9794
838.6	11.93	29.81	A	0.9794
824.6	12.13	17.56	A	0.9794
813.8	12.29	0.2236	A	0.9794
811.1	12.33	0.5758	A	0.9794
804	12.44	9.183	A	0.9794
792.9	12.61	22.32	A	0.9794
785	12.74	16.12	A	0.9794
775.9	12.89	54.75	A	0.9794
770.5	12.98	9.163	A	0.9794
769.6	12.99	135.3	A	0.9794
762.9	13.11	4.018	A	0.9794
761.4	13.13	11.37	A	0.9794
756.7	13.22	23.09	A	0.9794
755.7	13.23	48.95	A	0.9794
755.1	13.24	102.2	A	0.9794
754.4	13.25	39.74	A	0.9794
746.4	13.4	0.1595	A	0.9794
743.7	13.45	0.5348	A	0.9794
740.4	13.51	0.518	A	0.9794
728.5	13.73	45.5	A	0.9794
725.1	13.79	44.61	A	0.9794
718	13.93	6.797	A	0.9794
710.9	14.07	13.79	A	0.9794
709	14.11	162.7	A	0.9794
704.9	14.19	18.56	A	0.9794
697.7	14.33	5.707	A	0.9794
697.3	14.34	1.714	A	0.9794
694.5	14.4	7.756	A	0.9794
691	14.47	7.683	A	0.9794
683.2	14.64	0.1572	A	0.9794
676.7	14.78	1.321	A	0.9794
664.6	15.05	3.346	A	0.9794
658.8	15.18	3.839	A	0.9794
652.1	15.34	138	A	0.9794
644.7	15.51	37.68	A	0.9794
644	15.53	64.25	A	0.9794
626.8	15.95	13.36	A	0.9794
620.5	16.12	0.5864	A	0.9794
619.5	16.14	34.14	A	0.9794
616.5	16.22	14.48	A	0.9794
608.2	16.44	2.364	A	0.9794
606.9	16.48	2.399	A	0.9794
599.7	16.67	2.176	A	0.9794
593.6	16.85	1.666	A	0.9794
579	17.27	0.4118	A	0.9794
566.5	17.65	24.54	A	0.9794
558.8	17.89	0.5597	A	0.9794
549.6	18.19	0.1639	A	0.9794
545.3	18.34	1.495	A	0.9794
542.7	18.43	0.1054	A	0.9794
536.1	18.65	0.2166	A	0.9794
528.9	18.91	0.9998	A	0.9794
516.2	19.37	6.588	A	0.9794
501.9	19.92	1.218	A	0.9794
489.9	20.41	6.325	A	0.9794
487.6	20.51	0.2196	A	0.9794
483.4	20.69	1.7	A	0.9794
474.6	21.07	0.2916	A	0.9794
461	21.69	8.897	A	0.9794
454.4	22.01	3.816	A	0.9794
453.2	22.06	0.2829	A	0.9794
443.2	22.56	8.027	A	0.9794
434.3	23.03	1.575	A	0.9794
428.5	23.34	5.912	A	0.9794
424.2	23.58	1.659	A	0.9794
421.3	23.74	23.64	A	0.9794
418.2	23.91	2.271	A	0.9794
412.9	24.22	9.582	A	0.9794
408.2	24.5	0.9049	A	0.9794
403.8	24.77	1.825	A	0.9794
400.2	24.99	1.636	A	0.9794
396.9	25.2	6.148	A	0.9794
391.9	25.52	0.8753	A	0.9794
368.4	27.14	0.2331	A	0.9794
354.8	28.19	0.2725	A	0.9794
346.5	28.86	6.846	A	0.9794
342.7	29.18	2.123	A	0.9794
319.7	31.28	0.0069	A	0.9794
299.4	33.4	9.071	A	0.9794
273.2	36.6	0.0276	A	0.9794
269.6	37.09	2.558	A	0.9794
267.4	37.4	0.0791	A	0.9794
258.1	38.75	73.74	A	0.9794
242.9	41.16	11.92	A	0.9794
232.2	43.06	1.969	A	0.9794
223.5	44.74	0.6111	A	0.9794
201.6	49.6	0.1159	A	0.9794
190	52.63	1.398	A	0.9794
183.6	54.47	1.536	A	0.9794
168.6	59.31	6.946	A	0.9794
159.6	62.65	0.3206	A	0.9794
143	69.94	0.4913	A	0.9794
138.3	72.33	5.593	A	0.9794
130.7	76.54	0.0421	A	0.9794
125.3	79.82	0.5125	A	0.9794
112.6	88.84	2.291	A	0.9794
102.2	97.82	0.1262	A	0.9794
99.91	100.1	0.0331	A	0.9794
75.93	131.7	0.0556	A	0.9794
71	140.9	0.4615	A	0.9794
69.33	144.2	0.0249	A	0.9794
65.48	152.7	0.102	A	0.9794
56.13	178.2	0.3442	A	0.9794
48.9	204.5	0.3159	A	0.9794
40.02	249.9	0.3367	A	0.9794
34.31	291.4	0.0155	A	0.9794
31.77	314.7	0.0843	A	0.9794
14.88	671.9	0.0375	A	0.9794
7.592	1317	0.0018	A	0.9794
5.207	1921	0.0087	A	0.9794
3.869	2585	0.0355	A	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

You are kindly asked to consider the following references for citation when using the database:

Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS
Mattioda, A.L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C.W., J., and Allamandola, L.J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS
Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS