NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3153	3.171	12.92	A	0.9595
3132	3.193	12.35	A	0.9595
3119	3.206	78.09	A	0.9595
3117	3.208	105.9	A	0.9595
3116	3.209	49.67	A	0.9595
3114	3.211	7.309	A	0.9595
3113	3.213	31.81	A	0.9595
3108	3.217	12.81	A	0.9595
3107	3.219	1.42	A	0.9595
3098	3.227	8.005	A	0.9595
3098	3.228	6.509	A	0.9595
3097	3.229	7.552	A	0.9595
3095	3.231	0.1651	A	0.9595
3094	3.232	20.97	A	0.9595
3092	3.234	2.818	A	0.9595
3089	3.237	3.942	A	0.9595
3085	3.242	0.2152	A	0.9595
3082	3.245	4.065	A	0.9595
3075	3.252	45.72	A	0.9595
3074	3.253	25.61	A	0.9595
3074	3.253	58.83	A	0.9595
3065	3.263	46.45	A	0.9595
3063	3.265	8.791	A	0.9595
3059	3.269	1.716	A	0.9595
3059	3.269	1.218	A	0.9595
3059	3.269	1.206	A	0.9595
1590	6.289	0.2808	A	0.9523
1589	6.292	0.805	A	0.9523
1588	6.295	1.113	A	0.9523
1586	6.303	1.556	A	0.9523
1582	6.322	18.37	A	0.9523
1579	6.333	0.5059	A	0.9523
1578	6.339	11.33	A	0.9523
1575	6.351	21.98	A	0.9523
1573	6.358	4.434	A	0.9523
1567	6.383	0.546	A	0.9523
1563	6.397	1.145	A	0.9523
1562	6.401	2.384	A	0.9523
1560	6.411	1.136	A	0.9523
1556	6.427	0.5035	A	0.9523
1542	6.484	0.1966	A	0.9523
1534	6.521	0.5143	A	0.9523
1533	6.525	0.3313	A	0.9523
1521	6.573	5.276	A	0.9523
1517	6.594	4.054	A	0.9523
1509	6.628	1.983	A	0.9523
1493	6.696	3.263	A	0.9523
1482	6.75	3.647	A	0.9523
1479	6.763	15.57	A	0.9523
1470	6.804	5.702	A	0.9523
1468	6.813	11.34	A	0.9523
1465	6.828	23.05	A	0.9523
1462	6.842	0.0727	A	0.9523
1452	6.888	3.551	A	0.9523
1447	6.912	27.95	A	0.9523
1444	6.926	25.28	A	0.9523
1432	6.983	24.23	A	0.9523
1427	7.006	1.028	A	0.9523
1415	7.069	1.272	A	0.9523
1407	7.109	4.687	A	0.9523
1395	7.166	5.642	A	0.9523
1387	7.208	7.546	A	0.9523
1378	7.258	33.19	A	0.9523
1371	7.292	15.63	A	0.9523
1368	7.309	13.51	A	0.9523
1366	7.319	5.064	A	0.9523
1357	7.367	0.7562	A	0.9523
1353	7.389	0.3855	A	0.9523
1339	7.467	1.304	A	0.9523
1336	7.483	4.889	A	0.9523
1332	7.51	1.884	A	0.9523
1330	7.521	9.458	A	0.9523
1326	7.543	1.11	A	0.9523
1326	7.543	4.989	A	0.9523
1320	7.576	1.258	A	0.9523
1319	7.579	5.904	A	0.9523
1312	7.624	0.1768	A	0.9523
1310	7.631	12.17	A	0.9523
1305	7.661	3.479	A	0.9523
1303	7.673	0.1992	A	0.9523
1298	7.702	0.6807	A	0.9523
1288	7.762	0.0596	A	0.9523
1281	7.808	3.027	A	0.9523
1275	7.842	5.367	A	0.9523
1273	7.857	3.064	A	0.9523
1268	7.884	0.3205	A	0.9523
1267	7.894	1.816	A	0.9523
1261	7.929	3.744	A	0.9523
1252	7.987	5.617	A	0.9523
1250	7.998	0.5351	A	0.9523
1244	8.041	3.183	A	0.9523
1233	8.11	0.6714	A	0.9523
1231	8.126	0.0533	A	0.9523
1219	8.202	0.4728	A	0.9523
1216	8.221	0.3367	A	0.9523
1206	8.293	0.2277	A	0.9523
1199	8.342	0.2358	A	0.9523
1195	8.369	0.6899	A	0.9523
1184	8.443	1.952	A	0.9523
1184	8.449	0.1798	A	0.9523
1179	8.482	2.155	A	0.9523
1172	8.529	0.5536	A	0.9523
1163	8.599	0.7367	A	0.9523
1146	8.723	0.0525	A	0.9523
1135	8.81	1.406	A	0.9523
1124	8.898	0.538	A	0.9523
1122	8.911	3.356	A	0.9523
1113	8.982	3.621	A	0.9523
1109	9.017	0.4345	A	0.9523
1103	9.07	0.4895	A	0.9523
1090	9.177	0.889	A	0.9523
1080	9.259	0.3444	A	0.9523
1065	9.389	1.103	A	0.9523
1060	9.432	0.3718	A	0.9523
1057	9.464	5.367	A	0.9563
1053	9.494	0.1308	A	0.9563
1046	9.56	3.869	A	0.9563
1032	9.688	5.515	A	0.9563
1027	9.74	0.8855	A	0.9563
1009	9.909	0.5194	A	0.9563
998.8	10.01	0.7567	A	0.9563
996.6	10.03	0.1725	A	0.9563
982.5	10.18	0.0001	A	0.9563
981.5	10.19	0.0124	A	0.9563
981.2	10.19	0.0061	A	0.9563
971.7	10.29	0.6064	A	0.9563
965.3	10.36	0.0323	A	0.9563
951.8	10.51	0.0165	A	0.9563
947.1	10.56	0.0117	A	0.9563
945	10.58	0.0116	A	0.9563
938.6	10.65	0.9796	A	0.9563
935.3	10.69	1.319	A	0.9563
933	10.72	0.8166	A	0.9563
926.6	10.79	0.0155	A	0.9563
905.6	11.04	1.59	A	0.9563
900.1	11.11	0.2392	A	0.9563
890.9	11.22	0.0115	A	0.9563
880.1	11.36	0.069	A	0.9563
869.6	11.5	0.7149	A	0.9563
863.6	11.58	19.64	A	0.9563
861.8	11.6	2.967	A	0.9563
857.6	11.66	0.0205	A	0.9563
856.3	11.68	0.9008	A	0.9563
854	11.71	1.357	A	0.9563
847.1	11.81	0.1228	A	0.9563
839.5	11.91	6.672	A	0.9563
831.6	12.03	0.8451	A	0.9563
821.4	12.17	4.673	A	0.9563
819.5	12.2	0.8052	A	0.9563
814.4	12.28	7.583	A	0.9563
808.9	12.36	28.44	A	0.9563
796.8	12.55	9.117	A	0.9563
796.3	12.56	29.37	A	0.9563
785.4	12.73	29.49	A	0.9563
774.2	12.92	21.57	A	0.9563
773.6	12.93	3.235	A	0.9563
765.7	13.06	1.88	A	0.9563
763.9	13.09	0.7199	A	0.9563
761	13.14	58.13	A	0.9563
757.6	13.2	32.95	A	0.9563
752	13.3	43.54	A	0.9563
750	13.33	3.281	A	0.9563
744.3	13.43	79.54	A	0.9563
743.7	13.45	0.6054	A	0.9563
742	13.48	0.0568	A	0.9563
732.9	13.65	1.052	A	0.9563
732.4	13.65	0.1483	A	0.9563
727.8	13.74	1.183	A	0.9563
726.1	13.77	1.649	A	0.9563
720.2	13.88	0.4562	A	0.9563
703.9	14.21	1.139	A	0.9563
701.7	14.25	0.2865	A	0.9563
690.7	14.48	1.812	A	0.9563
684.8	14.6	0.0092	A	0.9563
674.5	14.83	2.722	A	0.9563
665.6	15.02	0.1404	A	0.9563
660	15.15	2.082	A	0.9563
642.1	15.58	0.4236	A	0.9563
641.2	15.6	2.505	A	0.9563
637.6	15.68	3.298	A	0.9563
634.9	15.75	0.2107	A	0.9563
631.4	15.84	2.601	A	0.9563
624.4	16.01	1.183	A	0.9563
623.6	16.04	7.232	A	0.9563
622	16.08	1.231	A	0.9563
600.3	16.66	0.2437	A	0.9563
600.2	16.66	0.0566	A	0.9563
590	16.95	1.59	A	0.9563
584.4	17.11	8.825	A	0.9563
581.6	17.19	0.8274	A	0.9563
579	17.27	0.1029	A	0.9563
572	17.48	1.279	A	0.9563
555.1	18.01	1.466	A	0.9563
553.1	18.08	0.804	A	0.9563
545.3	18.34	0.2448	A	0.9563
539.6	18.53	2.886	A	0.9563
536.8	18.63	1.13	A	0.9563
533.5	18.74	0.2217	A	0.9563
527.5	18.96	1.639	A	0.9563
500.2	19.99	0.801	A	0.9563
497.8	20.09	1.026	A	0.9563
497.3	20.11	0.8681	A	0.9563
486.3	20.56	0.8566	A	0.9563
485.4	20.6	0.5477	A	0.9563
475.4	21.04	2.846	A	0.9563
469.9	21.28	0.8287	A	0.9563
464.7	21.52	0.2666	A	0.9563
463.4	21.58	0.445	A	0.9563
461.1	21.69	0.6514	A	0.9563
441.2	22.66	5.091	A	0.9563
434.8	23	0.241	A	0.9563
434.3	23.03	0.2394	A	0.9563
428.5	23.34	0.0525	A	0.9563
403.6	24.77	0.1386	A	0.9563
399.3	25.04	1.044	A	0.9563
367.3	27.23	0.8504	A	0.9563
355.4	28.14	0.3365	A	0.9563
350.6	28.52	0.1767	A	0.9563
331.3	30.18	0.5916	A	0.9563
329.6	30.34	0.4837	A	0.9563
318.2	31.43	0.0386	A	0.9563
317.3	31.52	0.0661	A	0.9563
313	31.95	0.2739	A	0.9563
303.1	32.99	0.3075	A	0.9563
298.3	33.53	0.0265	A	0.9563
293.9	34.02	0.2187	A	0.9563
292.4	34.2	0.1338	A	0.9563
285.7	35.01	0.0377	A	0.9563
263.9	37.89	0.018	A	0.9563
249.6	40.06	0.0972	A	0.9563
247.1	40.47	0.5839	A	0.9563
216	46.3	0.0166	A	0.9563
204.7	48.85	0.0226	A	0.9563
179.9	55.59	0.0163	A	0.9563
166.8	59.95	0.3673	A	0.9563
158	63.31	0.2708	A	0.9563
152.3	65.64	0.3613	A	0.9563
148	67.57	0.6294	A	0.9563
128.1	78.07	0.6747	A	0.9563
118.4	84.47	0.8591	A	0.9563
111.4	89.77	0.5337	A	0.9563
95.11	105.1	0.009	A	0.9563
80.16	124.8	0.0893	A	0.9563
77.97	128.3	0.0892	A	0.9563
74.73	133.8	0.2853	A	0.9563
61.7	162.1	0.0168	A	0.9563
45.78	218.4	0.0173	A	0.9563
41.51	240.9	0.4519	A	0.9563
28.89	346.1	0.0885	A	0.9563
20.93	477.7	0.0299	A	0.9563
11.52	868.1	0.0058	A	0.9563
4.61	2169	0.0001	A	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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