NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3150	3.175	20.69	A	0.9597
3147	3.178	37.04	A	0.9597
3146	3.178	4.873	A	0.9597
3145	3.18	12.66	A	0.9597
3126	3.199	30.17	A	0.9597
3119	3.206	118.4	A	0.9597
3118	3.207	24.73	A	0.9597
3118	3.207	98.71	A	0.9597
3117	3.208	11.45	A	0.9597
3108	3.217	0.0069	A	0.9597
3107	3.219	6.29	A	0.9597
3104	3.221	8.246	A	0.9597
3103	3.223	1.21	A	0.9597
3102	3.224	6.461	A	0.9597
3100	3.226	15.15	A	0.9597
3100	3.226	18.59	A	0.9597
3098	3.228	15.31	A	0.9597
3097	3.229	16.02	A	0.9597
3095	3.231	10.46	A	0.9597
3093	3.233	6.714	A	0.9597
3084	3.242	40.02	A	0.9597
3083	3.243	51.19	A	0.9597
3081	3.245	19.07	A	0.9597
3080	3.247	16.03	A	0.9597
3079	3.248	3.927	A	0.9597
3078	3.248	19.21	A	0.9597
3075	3.252	9.905	A	0.9597
3072	3.256	0.3197	A	0.9597
3071	3.257	0.4003	A	0.9597
3069	3.258	0.0532	A	0.9597
1614	6.196	0.8242	A	0.9691
1612	6.202	0.3055	A	0.9691
1605	6.232	84.71	A	0.9691
1604	6.236	21.39	A	0.9691
1599	6.252	14.93	A	0.9691
1595	6.27	1058	A	0.9691
1590	6.289	96.22	A	0.9691
1585	6.309	62.37	A	0.9691
1580	6.331	1103	A	0.9691
1578	6.335	19.01	A	0.9691
1576	6.343	327.4	A	0.9691
1573	6.359	1144	A	0.9691
1570	6.369	2047	A	0.9691
1562	6.403	233	A	0.9691
1559	6.416	322.4	A	0.9691
1552	6.442	83.95	A	0.9691
1545	6.473	212.4	A	0.9691
1527	6.549	4.25	A	0.9691
1506	6.638	1.558	A	0.9691
1502	6.658	126.5	A	0.9691
1497	6.681	398.2	A	0.9691
1495	6.691	149.7	A	0.9691
1492	6.704	10.76	A	0.9691
1488	6.722	68.06	A	0.9691
1485	6.735	129.6	A	0.9691
1479	6.761	114	A	0.9691
1472	6.794	10.9	A	0.9691
1471	6.799	80.71	A	0.9691
1457	6.865	181.4	A	0.9691
1453	6.88	31.01	A	0.9691
1446	6.915	139.9	A	0.9691
1442	6.937	45.83	A	0.9691
1436	6.964	19.65	A	0.9691
1434	6.973	23.48	A	0.9691
1428	7.005	176.4	A	0.9691
1411	7.087	29.86	A	0.9691
1400	7.143	32.24	A	0.9691
1398	7.153	25.77	A	0.9691
1376	7.27	55.57	A	0.9691
1373	7.281	129.7	A	0.9691
1356	7.373	15.24	A	0.9691
1352	7.396	4.621	A	0.9691
1349	7.411	16.62	A	0.9691
1347	7.426	80.82	A	0.9691
1340	7.464	528.5	A	0.9691
1336	7.484	388.6	A	0.9691
1334	7.494	75.64	A	0.9691
1332	7.509	365.3	A	0.9691
1327	7.533	148.8	A	0.9691
1325	7.548	33.44	A	0.9691
1317	7.595	3.685	A	0.9691
1314	7.61	30.6	A	0.9691
1308	7.648	74.67	A	0.9691
1304	7.669	379.7	A	0.9691
1301	7.685	276.7	A	0.9691
1297	7.711	305.1	A	0.9691
1292	7.741	187.1	A	0.9691
1289	7.757	54.35	A	0.9691
1281	7.806	45.87	A	0.9691
1272	7.861	36.6	A	0.9691
1267	7.894	396.9	A	0.9691
1263	7.92	12.44	A	0.9691
1254	7.976	383.5	A	0.9691
1252	7.989	124.9	A	0.9691
1250	8.001	1003	A	0.9691
1242	8.05	80.69	A	0.9691
1240	8.066	518.3	A	0.9691
1236	8.087	1013	A	0.9691
1226	8.155	344.3	A	0.9691
1214	8.234	43.74	A	0.9691
1204	8.303	16.24	A	0.9691
1198	8.344	33.25	A	0.9691
1198	8.348	59.49	A	0.9691
1191	8.394	128.5	A	0.9691
1179	8.48	57.13	A	0.9691
1174	8.514	31.48	A	0.9691
1170	8.551	33.79	A	0.9691
1155	8.656	50.66	A	0.9691
1147	8.718	0.1764	A	0.9691
1139	8.781	0.4583	A	0.9691
1133	8.829	7.958	A	0.9691
1121	8.923	2.302	A	0.9691
1113	8.981	27.96	A	0.9691
1108	9.028	246.9	A	0.9691
1107	9.036	5.652	A	0.9691
1103	9.065	124.6	A	0.9691
1091	9.169	1.483	A	0.9691
1082	9.243	5.677	A	0.9794
1078	9.278	70.52	A	0.9691
1075	9.299	7.391	A	0.9794
1073	9.322	2.341	A	0.9794
1067	9.368	1.725	A	0.9794
1063	9.405	7.908	A	0.9794
1043	9.584	15.35	A	0.9794
1028	9.728	2.767	A	0.9794
1003	9.969	25.81	A	0.9794
1000	9.997	1.921	A	0.9794
996.7	10.03	172	A	0.9794
992	10.08	4.109	A	0.9794
990.7	10.09	9.028	A	0.9794
974.3	10.26	0.0545	A	0.9794
974.2	10.27	0.02	A	0.9794
967.4	10.34	0.0024	A	0.9794
963.4	10.38	0.1403	A	0.9794
955.6	10.47	0.1094	A	0.9794
954.5	10.48	0.1964	A	0.9794
954.1	10.48	0.0126	A	0.9794
934.2	10.7	34.06	A	0.9794
930.6	10.75	0.9887	A	0.9794
927.5	10.78	0.1536	A	0.9794
924.9	10.81	0.1287	A	0.9794
917.7	10.9	0.0294	A	0.9794
899	11.12	56.46	A	0.9794
896	11.16	0.634	A	0.9794
889.3	11.24	0.1535	A	0.9794
885.2	11.3	0.2182	A	0.9794
880.5	11.36	0.0536	A	0.9794
866.4	11.54	19.19	A	0.9794
855.9	11.68	0.2474	A	0.9794
855.8	11.69	0.065	A	0.9794
854.9	11.7	1.749	A	0.9794
841.5	11.88	0.2893	A	0.9794
838.7	11.92	31.99	A	0.9794
830.9	12.04	3.246	A	0.9794
815.2	12.27	10.83	A	0.9794
815	12.27	3.293	A	0.9794
812.3	12.31	30.49	A	0.9794
808.3	12.37	5.295	A	0.9794
804.7	12.43	1.364	A	0.9794
793.2	12.61	4.908	A	0.9794
792.9	12.61	18.51	A	0.9794
787.2	12.7	25.23	A	0.9794
785.5	12.73	52.25	A	0.9794
778	12.85	47.83	A	0.9794
772.7	12.94	40.15	A	0.9794
765.1	13.07	44.54	A	0.9794
762.8	13.11	12.92	A	0.9794
761.8	13.13	7.914	A	0.9794
755.7	13.23	63.73	A	0.9794
755.2	13.24	74.98	A	0.9794
749.1	13.35	0.9027	A	0.9794
745.3	13.42	0.8668	A	0.9794
741.4	13.49	0.482	A	0.9794
730.2	13.69	7.649	A	0.9794
723	13.83	192.4	A	0.9794
718.6	13.92	1.499	A	0.9794
709.7	14.09	15.22	A	0.9794
706.2	14.16	44.92	A	0.9794
703.3	14.22	0.2639	A	0.9794
695.1	14.39	8.095	A	0.9794
692.8	14.43	0.4854	A	0.9794
691.4	14.46	0.1911	A	0.9794
689.9	14.49	0.7507	A	0.9794
688	14.54	1.903	A	0.9794
675.7	14.8	0.3543	A	0.9794
665.4	15.03	34.89	A	0.9794
656.7	15.23	84.86	A	0.9794
649.5	15.4	6.079	A	0.9794
632.2	15.82	26.9	A	0.9794
627.7	15.93	5.406	A	0.9794
625	16	0.2749	A	0.9794
619.5	16.14	18.54	A	0.9794
617.5	16.19	0.5145	A	0.9794
617.2	16.2	1.528	A	0.9794
608.4	16.44	1.466	A	0.9794
605	16.53	0.6466	A	0.9794
598.9	16.7	4.563	A	0.9794
597	16.75	1.463	A	0.9794
584.7	17.1	0.2872	A	0.9794
566.4	17.65	4.821	A	0.9794
565.4	17.69	1.427	A	0.9794
551.4	18.14	3.224	A	0.9794
550.4	18.17	2.962	A	0.9794
545.5	18.33	0.1386	A	0.9794
538.5	18.57	0.4574	A	0.9794
531.5	18.81	0.9961	A	0.9794
514.7	19.43	5.973	A	0.9794
504.4	19.83	1.678	A	0.9794
501.9	19.92	0.8362	A	0.9794
494	20.24	3.212	A	0.9794
490.9	20.37	0.5875	A	0.9794
477.5	20.94	0.34	A	0.9794
467.6	21.39	0.0437	A	0.9794
461.4	21.67	0.4384	A	0.9794
457.6	21.85	0.1387	A	0.9794
444.3	22.51	0.5076	A	0.9794
438.8	22.79	3.61	A	0.9794
437.4	22.86	25.87	A	0.9794
433.7	23.06	1.264	A	0.9794
425.1	23.53	0.9621	A	0.9794
416.5	24.01	5.873	A	0.9794
415	24.1	4.307	A	0.9794
408.7	24.47	7.442	A	0.9794
403.7	24.77	2.506	A	0.9794
400.2	24.98	0.3951	A	0.9794
393.2	25.43	0.8712	A	0.9794
389.4	25.68	0.6068	A	0.9794
375.1	26.66	4.554	A	0.9794
368	27.17	2.664	A	0.9794
342.7	29.18	15.53	A	0.9794
330.6	30.25	0.1046	A	0.9794
322.9	30.97	6.929	A	0.9794
318.4	31.41	0.2107	A	0.9794
302.6	33.05	0.179	A	0.9794
282.6	35.39	8.772	A	0.9794
274.8	36.39	0.4852	A	0.9794
273.7	36.54	1.496	A	0.9794
265	37.73	0.0538	A	0.9794
247.6	40.39	1.102	A	0.9794
231.1	43.27	32.38	A	0.9794
203.7	49.1	3.629	A	0.9794
189.2	52.85	0.7658	A	0.9794
183.9	54.38	0.854	A	0.9794
178.2	56.11	5.11	A	0.9794
170.5	58.66	1.148	A	0.9794
138.9	71.98	0.2258	A	0.9794
133.2	75.1	0.1709	A	0.9794
130.4	76.67	1.164	A	0.9794
124.8	80.11	0.0292	A	0.9794
120.1	83.28	0.086	A	0.9794
110.5	90.51	1.308	A	0.9794
102.9	97.21	1.121	A	0.9794
86.67	115.4	0.0053	A	0.9794
72.65	137.7	1.995	A	0.9794
69.15	144.6	0.0325	A	0.9794
66.86	149.6	0.1242	A	0.9794
62.67	159.6	0.0423	A	0.9794
39.77	251.5	0.1327	A	0.9794
34.87	286.8	0.0132	A	0.9794
20.93	477.7	0.0602	A	0.9794
12.36	809.2	0.0308	A	0.9794
10.41	960.3	0.0084	A	0.9794
5.597	1787	0.0007	A	0.9794
4.112	2432	0.0127	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