NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3159	3.166	8.585	A	0.9595
3159	3.166	15.86	A	0.9595
3157	3.168	17.38	A	0.9595
3129	3.196	48.49	A	0.9595
3125	3.2	56.31	A	0.9595
3125	3.2	41.54	A	0.9595
3124	3.201	51.66	A	0.9595
3113	3.212	1.51	A	0.9595
3112	3.214	5.278	A	0.9595
3109	3.216	4.328	A	0.9595
3108	3.218	8.255	A	0.9595
3105	3.22	20.19	A	0.9595
3104	3.221	13.57	A	0.9595
3104	3.222	0.8807	A	0.9595
3101	3.224	12.43	A	0.9595
3100	3.225	3.983	A	0.9595
3098	3.228	15.61	A	0.9595
3088	3.238	26.3	A	0.9595
3087	3.24	23.48	A	0.9595
3085	3.241	22.8	A	0.9595
3081	3.246	10.05	A	0.9595
3079	3.247	11.07	A	0.9595
3078	3.249	9.771	A	0.9595
3075	3.252	0.6615	A	0.9595
3073	3.254	0.5263	A	0.9595
3072	3.255	0.2431	A	0.9595
1587	6.302	1.125	A	0.9523
1586	6.305	10.3	A	0.9523
1586	6.307	0.4499	A	0.9523
1576	6.346	106.9	A	0.9523
1574	6.355	36.32	A	0.9523
1568	6.376	390.2	A	0.9523
1563	6.399	67.58	A	0.9523
1562	6.404	51.01	A	0.9523
1557	6.422	107.6	A	0.9523
1554	6.434	24.17	A	0.9523
1550	6.451	0.573	A	0.9523
1550	6.451	50.08	A	0.9523
1544	6.477	717.5	A	0.9523
1543	6.482	365.5	A	0.9523
1527	6.548	24.58	A	0.9523
1521	6.573	7.688	A	0.9523
1510	6.621	48.03	A	0.9523
1503	6.654	21.23	A	0.9523
1496	6.684	34.95	A	0.9523
1488	6.719	11.43	A	0.9523
1483	6.741	1.199	A	0.9523
1478	6.767	5.528	A	0.9523
1475	6.78	12.49	A	0.9523
1463	6.834	19.9	A	0.9523
1463	6.836	15.55	A	0.9523
1458	6.857	0.7975	A	0.9523
1456	6.869	22.41	A	0.9523
1452	6.887	38.48	A	0.9523
1448	6.907	61.48	A	0.9523
1440	6.945	113.7	A	0.9523
1430	6.992	6.985	A	0.9523
1421	7.037	21.48	A	0.9523
1417	7.057	46.34	A	0.9523
1403	7.127	19.83	A	0.9523
1402	7.135	104.7	A	0.9523
1392	7.186	10.79	A	0.9523
1384	7.227	15.29	A	0.9523
1374	7.28	7.721	A	0.9523
1369	7.306	25.54	A	0.9523
1366	7.321	13.92	A	0.9523
1356	7.376	81.14	A	0.9523
1352	7.395	86.02	A	0.9523
1344	7.44	8.3	A	0.9523
1340	7.461	104.8	A	0.9523
1335	7.49	196.9	A	0.9523
1333	7.504	64.82	A	0.9523
1324	7.551	50.67	A	0.9523
1321	7.567	36.62	A	0.9523
1319	7.583	110.5	A	0.9523
1316	7.601	58.08	A	0.9523
1310	7.636	41.51	A	0.9523
1308	7.647	136.7	A	0.9523
1303	7.675	51.91	A	0.9523
1301	7.685	57.26	A	0.9523
1297	7.711	97.79	A	0.9523
1294	7.728	23.19	A	0.9523
1292	7.739	4.288	A	0.9523
1276	7.836	219	A	0.9523
1272	7.863	142.7	A	0.9523
1268	7.886	34.55	A	0.9523
1262	7.925	9.879	A	0.9523
1256	7.96	25.46	A	0.9523
1245	8.031	65.29	A	0.9523
1240	8.061	521.7	A	0.9523
1240	8.067	58.52	A	0.9523
1234	8.105	537.6	A	0.9523
1224	8.17	1.227	A	0.9523
1220	8.197	33.23	A	0.9523
1209	8.273	246.8	A	0.9523
1203	8.31	3.616	A	0.9523
1196	8.364	125.9	A	0.9523
1192	8.389	10.75	A	0.9523
1187	8.421	3.788	A	0.9523
1186	8.43	29.49	A	0.9523
1181	8.469	17.13	A	0.9523
1166	8.58	403.9	A	0.9523
1155	8.656	43.71	A	0.9523
1139	8.777	13.25	A	0.9523
1137	8.796	33.95	A	0.9523
1125	8.887	30.51	A	0.9523
1116	8.958	2.457	A	0.9523
1109	9.018	11.47	A	0.9523
1104	9.055	29.04	A	0.9523
1089	9.179	8.892	A	0.9523
1084	9.222	49.04	A	0.9523
1075	9.302	34.38	A	0.9523
1065	9.387	19.74	A	0.9523
1061	9.421	2.792	A	0.9563
1060	9.43	5.271	A	0.9563
1050	9.521	15.26	A	0.9563
1044	9.579	8.07	A	0.9563
1034	9.671	124.8	A	0.9563
1030	9.713	8.098	A	0.9563
1009	9.914	0.0614	A	0.9563
998.7	10.01	0.0431	A	0.9563
996.9	10.03	0.0071	A	0.9563
995.2	10.05	0.0477	A	0.9563
994	10.06	1.979	A	0.9563
992.3	10.08	2.17	A	0.9563
984.5	10.16	0.5302	A	0.9563
983.4	10.17	0.1352	A	0.9563
982.1	10.18	0.0501	A	0.9563
961	10.41	0.0815	A	0.9563
947.1	10.56	0.5024	A	0.9563
946.2	10.57	0.8282	A	0.9563
944.4	10.59	0.3018	A	0.9563
944.1	10.59	15.58	A	0.9563
917.4	10.9	25.02	A	0.9563
908	11.01	32.24	A	0.9563
903.7	11.07	0.6167	A	0.9563
898.8	11.13	0.2227	A	0.9563
897.2	11.15	0.2466	A	0.9563
870.6	11.49	17.22	A	0.9563
870	11.49	33.78	A	0.9563
865	11.56	9.464	A	0.9563
862.1	11.6	1.391	A	0.9563
861.1	11.61	0.2885	A	0.9563
859.5	11.63	0.4961	A	0.9563
854.8	11.7	8.274	A	0.9563
852	11.74	9.609	A	0.9563
835.1	11.97	1.252	A	0.9563
819.5	12.2	15.34	A	0.9563
816.4	12.25	3.017	A	0.9563
810.3	12.34	0.4846	A	0.9563
808.9	12.36	29.85	A	0.9563
808.5	12.37	52.61	A	0.9563
790.4	12.65	1.796	A	0.9563
780.4	12.81	17.63	A	0.9563
777.4	12.86	2.018	A	0.9563
775.3	12.9	6.214	A	0.9563
763.9	13.09	24.96	A	0.9563
762.9	13.11	2.953	A	0.9563
762.7	13.11	0.9779	A	0.9563
756.6	13.22	181.7	A	0.9563
754	13.26	9.484	A	0.9563
752.1	13.3	2.435	A	0.9563
748.1	13.37	41.55	A	0.9563
742.3	13.47	1.887	A	0.9563
736.5	13.58	1.412	A	0.9563
732	13.66	0.612	A	0.9563
726.9	13.76	5.131	A	0.9563
722	13.85	4.861	A	0.9563
720.3	13.88	0.0289	A	0.9563
710.3	14.08	0.1909	A	0.9563
701.9	14.25	0.112	A	0.9563
692.3	14.45	6.209	A	0.9563
689	14.51	0.1792	A	0.9563
675.6	14.8	17.35	A	0.9563
668.2	14.97	0.4519	A	0.9563
664.7	15.05	5.341	A	0.9563
663.7	15.07	0.7416	A	0.9563
656.8	15.23	26.23	A	0.9563
643.3	15.54	49.32	A	0.9563
639.8	15.63	6.524	A	0.9563
631.2	15.84	5.339	A	0.9563
627.4	15.94	0.9195	A	0.9563
622	16.08	1.169	A	0.9563
617.5	16.2	2.265	A	0.9563
613.7	16.29	2.706	A	0.9563
606.9	16.48	0.5432	A	0.9563
598.4	16.71	0.833	A	0.9563
592	16.89	0.1086	A	0.9563
585.1	17.09	8.072	A	0.9563
571.5	17.5	0.0451	A	0.9563
567.4	17.62	0.0212	A	0.9563
561.3	17.82	5.61	A	0.9563
556.9	17.96	0.9447	A	0.9563
554	18.05	3.585	A	0.9563
551.6	18.13	0.8111	A	0.9563
547.3	18.27	0.1984	A	0.9563
534	18.73	3.198	A	0.9563
526.9	18.98	0.3637	A	0.9563
523.8	19.09	0.1209	A	0.9563
522.6	19.14	3.168	A	0.9563
502.8	19.89	1.35	A	0.9563
495.2	20.19	0.0053	A	0.9563
483.1	20.7	0.1939	A	0.9563
470.2	21.27	0.3426	A	0.9563
465.3	21.49	0.0725	A	0.9563
456.5	21.91	0.2946	A	0.9563
453.6	22.04	3.855	A	0.9563
447.2	22.36	0.9229	A	0.9563
439.2	22.77	3.105	A	0.9563
435.2	22.98	0.0309	A	0.9563
430.1	23.25	2.266	A	0.9563
428.6	23.33	4.599	A	0.9563
418.2	23.91	5.918	A	0.9563
400.5	24.97	5.352	A	0.9563
387.9	25.78	0.4815	A	0.9563
385.8	25.92	3.734	A	0.9563
379.9	26.33	0.1574	A	0.9563
367.3	27.22	0.0314	A	0.9563
354.3	28.22	6.747	A	0.9563
330.1	30.29	0.1561	A	0.9563
327.6	30.53	0.0201	A	0.9563
317.7	31.48	0.0568	A	0.9563
301	33.22	3.172	A	0.9563
298.6	33.49	0.0203	A	0.9563
287.5	34.78	0.6287	A	0.9563
285.2	35.06	3.045	A	0.9563
269.3	37.14	0.2935	A	0.9563
254.7	39.26	0.0479	A	0.9563
246.3	40.6	7.738	A	0.9563
230	43.48	0.972	A	0.9563
214.5	46.61	15.82	A	0.9563
198.4	50.4	3.034	A	0.9563
195.2	51.23	1.604	A	0.9563
189.8	52.68	3.189	A	0.9563
171.2	58.41	0.0534	A	0.9563
162.2	61.67	0.3976	A	0.9563
144.1	69.39	0.004	A	0.9563
127.9	78.17	0.0327	A	0.9563
123.6	80.91	0.1201	A	0.9563
122.2	81.84	1.792	A	0.9563
117.7	84.99	1.174	A	0.9563
97	103.1	0.7938	A	0.9563
86.35	115.8	0.027	A	0.9563
78.78	126.9	0.3794	A	0.9563
70.47	141.9	0.2595	A	0.9563
65.66	152.3	0.4036	A	0.9563
59.28	168.7	0.0103	A	0.9563
45.12	221.6	0.7556	A	0.9563
22.96	435.5	0.2001	A	0.9563
8.975	1114	0.0021	A	0.9563
7.458	1341	0.0054	A	0.9563
4.698	2128	0.0011	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