NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3155	3.17	4.877	A	0.9597
3134	3.19	7.788	A	0.9597
3128	3.197	42.29	A	0.9597
3125	3.2	92.01	A	0.9597
3122	3.203	14.62	A	0.9597
3120	3.205	55.3	A	0.9597
3119	3.206	43.88	A	0.9597
3118	3.207	1.102	A	0.9597
3118	3.207	18.65	A	0.9597
3107	3.218	1.59	A	0.9597
3103	3.223	7.968	A	0.9597
3101	3.224	0.405	A	0.9597
3101	3.225	2.276	A	0.9597
3099	3.227	2.071	A	0.9597
3098	3.228	7.122	A	0.9597
3098	3.228	6.966	A	0.9597
3095	3.231	4.417	A	0.9597
3093	3.233	3.028	A	0.9597
3084	3.242	27.4	A	0.9597
3083	3.244	10.99	A	0.9597
3082	3.245	22.07	A	0.9597
3080	3.247	26.4	A	0.9597
3077	3.25	8.13	A	0.9597
3076	3.251	7.317	A	0.9597
3072	3.255	0.8134	A	0.9597
3070	3.258	0.1967	A	0.9597
1613	6.199	13.18	A	0.9691
1612	6.202	6.543	A	0.9691
1604	6.235	49.01	A	0.9691
1598	6.257	113.4	A	0.9691
1592	6.282	70.34	A	0.9691
1590	6.29	14.99	A	0.9691
1589	6.295	293.4	A	0.9691
1584	6.315	101.5	A	0.9691
1581	6.326	54.79	A	0.9691
1579	6.334	52.76	A	0.9691
1578	6.338	119.7	A	0.9691
1573	6.358	253.5	A	0.9691
1568	6.378	907.5	A	0.9691
1554	6.435	138.1	A	0.9691
1547	6.465	11.47	A	0.9691
1536	6.509	278.4	A	0.9691
1533	6.525	0.1095	A	0.9691
1528	6.544	264	A	0.9691
1510	6.621	65	A	0.9691
1508	6.632	2081	A	0.9691
1502	6.66	89.05	A	0.9691
1496	6.684	45.06	A	0.9691
1491	6.705	182.6	A	0.9691
1483	6.743	38.95	A	0.9691
1482	6.747	74.08	A	0.9691
1476	6.776	258.5	A	0.9691
1470	6.802	56.95	A	0.9691
1466	6.82	27.95	A	0.9691
1458	6.86	5.154	A	0.9691
1451	6.891	43.1	A	0.9691
1436	6.962	14.29	A	0.9691
1435	6.971	30.22	A	0.9691
1426	7.013	0.6779	A	0.9691
1416	7.061	29.94	A	0.9691
1408	7.102	10.11	A	0.9691
1405	7.118	97.77	A	0.9691
1392	7.186	36.58	A	0.9691
1387	7.212	17.09	A	0.9691
1375	7.275	84.93	A	0.9691
1371	7.294	5.377	A	0.9691
1369	7.306	21.05	A	0.9691
1364	7.33	30.45	A	0.9691
1352	7.394	71.63	A	0.9691
1351	7.403	51.14	A	0.9691
1347	7.426	42.05	A	0.9691
1343	7.447	71.15	A	0.9691
1340	7.462	43.53	A	0.9691
1337	7.477	31.18	A	0.9691
1333	7.499	3.692	A	0.9691
1329	7.523	106.1	A	0.9691
1325	7.545	44.6	A	0.9691
1321	7.567	390.4	A	0.9691
1318	7.585	93.05	A	0.9691
1318	7.59	39.48	A	0.9691
1312	7.625	67.42	A	0.9691
1303	7.675	144.5	A	0.9691
1282	7.802	9.092	A	0.9691
1277	7.828	85.64	A	0.9691
1272	7.861	41.85	A	0.9691
1268	7.889	44.73	A	0.9691
1265	7.903	1192	A	0.9691
1261	7.931	24.62	A	0.9691
1254	7.977	400.9	A	0.9691
1251	7.993	23.39	A	0.9691
1246	8.024	14.23	A	0.9691
1241	8.055	141.1	A	0.9691
1236	8.093	411.1	A	0.9691
1226	8.159	1242	A	0.9691
1217	8.219	56.09	A	0.9691
1207	8.282	906	A	0.9691
1205	8.297	58.31	A	0.9691
1192	8.388	183.8	A	0.9691
1180	8.474	3.228	A	0.9691
1178	8.489	0.3001	A	0.9691
1172	8.531	30.22	A	0.9691
1168	8.562	25.81	A	0.9691
1155	8.66	74.22	A	0.9691
1147	8.716	52.37	A	0.9691
1141	8.761	15.92	A	0.9691
1125	8.891	33.62	A	0.9691
1117	8.954	255.1	A	0.9691
1114	8.975	48.63	A	0.9691
1109	9.015	46.82	A	0.9691
1106	9.042	7.34	A	0.9691
1090	9.172	206.5	A	0.9691
1086	9.209	5.009	A	0.9691
1080	9.255	12.67	A	0.9691
1078	9.28	51.01	A	0.9794
1072	9.332	23.21	A	0.9794
1068	9.36	12.57	A	0.9794
1053	9.496	20.21	A	0.9794
1042	9.596	136.7	A	0.9794
1030	9.709	2.838	A	0.9794
1002	9.977	6.66	A	0.9794
1002	9.983	2.418	A	0.9794
989.4	10.11	2.066	A	0.9794
975.9	10.25	0.0295	A	0.9794
971.6	10.29	0.0476	A	0.9794
964.4	10.37	0.137	A	0.9794
961.8	10.4	0.0066	A	0.9794
957.1	10.45	0.0656	A	0.9794
955.6	10.46	0.2276	A	0.9794
945.1	10.58	64.07	A	0.9794
937.6	10.67	0.1318	A	0.9794
928.3	10.77	0.0929	A	0.9794
925.1	10.81	0.5539	A	0.9794
919.1	10.88	0.0908	A	0.9794
904.1	11.06	1.941	A	0.9794
893.7	11.19	47.73	A	0.9794
891.7	11.21	0.2958	A	0.9794
887.8	11.26	1.267	A	0.9794
884.8	11.3	0.1011	A	0.9794
877.3	11.4	0.0731	A	0.9794
866.3	11.54	89.23	A	0.9794
858.4	11.65	29.38	A	0.9794
855.2	11.69	7.38	A	0.9794
853.3	11.72	0.1689	A	0.9794
839.9	11.91	18.83	A	0.9794
837.5	11.94	21.68	A	0.9794
825.6	12.11	7.024	A	0.9794
812.3	12.31	0.173	A	0.9794
810.2	12.34	14.31	A	0.9794
802.8	12.46	5.465	A	0.9794
799.4	12.51	10.66	A	0.9794
795.8	12.57	7.2	A	0.9794
794	12.59	5.305	A	0.9794
791.5	12.63	4.601	A	0.9794
785.5	12.73	93.54	A	0.9794
778.1	12.85	39.79	A	0.9794
759.2	13.17	8.842	A	0.9794
758.2	13.19	62.92	A	0.9794
756.3	13.22	38.26	A	0.9794
746.4	13.4	16.31	A	0.9794
745.6	13.41	10.25	A	0.9794
744.2	13.44	6.23	A	0.9794
735.8	13.59	2.098	A	0.9794
731.7	13.67	0.8554	A	0.9794
729.7	13.7	2.373	A	0.9794
722.5	13.84	81	A	0.9794
720.1	13.89	0.5886	A	0.9794
715.6	13.97	0.2926	A	0.9794
709.1	14.1	1.323	A	0.9794
705.2	14.18	4.158	A	0.9794
701.5	14.26	14.58	A	0.9794
693.4	14.42	1.556	A	0.9794
690.3	14.49	1.804	A	0.9794
683.3	14.64	0.1212	A	0.9794
680.9	14.69	1.299	A	0.9794
665.4	15.03	0.2303	A	0.9794
658.5	15.19	45.25	A	0.9794
655.5	15.26	15.69	A	0.9794
639.6	15.63	0.503	A	0.9794
633.7	15.78	0.4845	A	0.9794
629.5	15.89	53.99	A	0.9794
623.8	16.03	0.2692	A	0.9794
617.1	16.21	0.0475	A	0.9794
613.9	16.29	13.02	A	0.9794
610.8	16.37	1.151	A	0.9794
609.8	16.4	17.32	A	0.9794
607.6	16.46	0.6002	A	0.9794
603.9	16.56	5.53	A	0.9794
593.2	16.86	0.6226	A	0.9794
579.8	17.25	0.2975	A	0.9794
570.1	17.54	12.08	A	0.9794
567.3	17.63	3.48	A	0.9794
565.9	17.67	1.893	A	0.9794
554.4	18.04	1.256	A	0.9794
544.7	18.36	5.159	A	0.9794
541.8	18.46	0.6238	A	0.9794
533.2	18.76	1.1	A	0.9794
532	18.8	9.186	A	0.9794
527.6	18.95	1.062	A	0.9794
520.1	19.23	2.024	A	0.9794
514.7	19.43	0.1879	A	0.9794
504.9	19.81	0.0612	A	0.9794
494.1	20.24	4.149	A	0.9794
487.1	20.53	1.481	A	0.9794
481.6	20.76	0.8907	A	0.9794
472.7	21.16	0.2503	A	0.9794
471.7	21.2	8.534	A	0.9794
464.4	21.53	0.359	A	0.9794
454.3	22.01	0.4146	A	0.9794
440.5	22.7	3.347	A	0.9794
437.8	22.84	3.033	A	0.9794
434.1	23.04	4.147	A	0.9794
424	23.59	0.8355	A	0.9794
417.8	23.94	0.4184	A	0.9794
405.7	24.65	3.42	A	0.9794
400.9	24.95	3.817	A	0.9794
376.1	26.59	0.0545	A	0.9794
363.4	27.52	8.809	A	0.9794
347.9	28.75	0.1732	A	0.9794
346.2	28.89	0.3171	A	0.9794
331	30.21	1.071	A	0.9794
324.7	30.8	3.015	A	0.9794
315.6	31.69	1.791	A	0.9794
314	31.84	1.169	A	0.9794
311.9	32.06	0.5808	A	0.9794
296.7	33.7	18.32	A	0.9794
290.3	34.44	1.393	A	0.9794
286.3	34.93	1.067	A	0.9794
279.1	35.83	0.5993	A	0.9794
263.4	37.97	0.9197	A	0.9794
245.8	40.69	77.34	A	0.9794
235.1	42.53	7.759	A	0.9794
224.2	44.61	18.62	A	0.9794
202.2	49.45	0.1092	A	0.9794
185	54.07	0.2488	A	0.9794
174.4	57.33	1.163	A	0.9794
160.6	62.28	1.915	A	0.9794
145.5	68.73	2.105	A	0.9794
140.5	71.19	2.407	A	0.9794
126.3	79.19	0.5713	A	0.9794
124.5	80.31	0.7261	A	0.9794
122.1	81.93	0.3915	A	0.9794
112.8	88.68	0.475	A	0.9794
94.3	106	0.1876	A	0.9794
73.08	136.8	0.2306	A	0.9794
71.59	139.7	0.3069	A	0.9794
64.09	156	0.2495	A	0.9794
46.6	214.6	0.4396	A	0.9794
38.31	261	0.6378	A	0.9794
31.81	314.3	0.0317	A	0.9794
17.51	571.2	0.0366	A	0.9794
11.89	841.2	0.0362	A	0.9794
9.125	1096	0.0123	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