NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3094	3.232	29.9	A₁	0.9595
3093	3.233	11.5	B₂	0.9595
3085	3.242	3.1	A₁	0.9595
3085	3.242	74.9	B₂	0.9595
3084	3.243	0.0452	A₁	0.9595
3084	3.243	53.9	A₁	0.9595
3083	3.243	11	B₂	0.9595
3076	3.251	0.894	B₂	0.9595
3076	3.251	0.941	A₁	0.9595
3070	3.258	4.01	A₁	0.9595
3070	3.258	4.32	B₂	0.9595
3067	3.261	0.0015	A₁	0.9595
3067	3.261	10.5	B₂	0.9595
3066	3.262	2.82	A₁	0.9595
3065	3.262	0.626	B₂	0.9595
3063	3.264	10.6	A₁	0.9595
3063	3.265	6.02	B₂	0.9595
3062	3.266	0.427	A₁	0.9595
1614	6.194	23.5	A₁	0.9523
1601	6.247	75.6	A₁	0.9523
1599	6.255	38	B₂	0.9523
1592	6.283	63.3	B₂	0.9523
1584	6.314	0.807	B₂	0.9523
1582	6.319	12.1	A₁	0.9523
1578	6.335	0.233	B₂	0.9523
1577	6.343	2.21	A₁	0.9523
1567	6.381	8.49	B₂	0.9523
1563	6.398	8.89	A₁	0.9523
1560	6.411	0.264	A₁	0.9523
1551	6.449	1.7	B₂	0.9523
1541	6.489	1.01	B₂	0.9523
1534	6.521	0.391	A₁	0.9523
1496	6.685	7.6	B₂	0.9523
1491	6.706	17.4	A₁	0.9523
1487	6.724	65.1	B₂	0.9523
1482	6.749	0.0331	A₁	0.9523
1473	6.791	8.6	B₂	0.9523
1471	6.798	0.893	A₁	0.9523
1461	6.846	6.64	A₁	0.9523
1454	6.879	4.41	B₂	0.9523
1450	6.895	12.8	A₁	0.9523
1445	6.921	7.38	A₁	0.9523
1444	6.927	0.005	B₂	0.9523
1437	6.957	0.447	A₁	0.9523
1434	6.976	5.36	B₂	0.9523
1419	7.047	0.0945	B₂	0.9523
1412	7.081	0.079	A₁	0.9523
1411	7.088	2.23	B₂	0.9523
1400	7.141	10.7	B₂	0.9523
1397	7.158	2.24	A₁	0.9523
1390	7.193	0.0001	A₁	0.9523
1390	7.194	15.8	B₂	0.9523
1387	7.212	7.93	B₂	0.9523
1385	7.22	20.2	A₁	0.9523
1381	7.241	0.179	B₂	0.9523
1376	7.266	0.0001	A₁	0.9523
1375	7.271	0.742	B₂	0.9523
1369	7.307	10.9	B₂	0.9523
1359	7.36	1.1	B₂	0.9523
1357	7.37	20.8	A₁	0.9523
1348	7.421	43.1	B₂	0.9523
1344	7.443	0.0708	A₁	0.9523
1338	7.477	26.5	A₁	0.9523
1320	7.575	0.319	A₁	0.9523
1317	7.595	0.0694	B₂	0.9523
1311	7.628	5.31	A₁	0.9523
1303	7.673	4.65	B₂	0.9523
1293	7.736	1.56	A₁	0.9523
1285	7.783	21.1	B₂	0.9523
1285	7.783	0.441	A₁	0.9523
1283	7.795	16.7	B₂	0.9523
1269	7.883	11	A₁	0.9523
1268	7.885	4.97	B₂	0.9523
1263	7.92	3.2	A₁	0.9523
1252	7.987	0.646	B₂	0.9523
1246	8.025	81.6	A₁	0.9523
1226	8.153	3.18	A₁	0.9523
1225	8.166	2.02	B₂	0.9523
1212	8.252	0.206	B₂	0.9523
1200	8.335	0.0855	A₁	0.9523
1191	8.398	0.213	B₂	0.9523
1190	8.407	0.176	A₁	0.9523
1186	8.429	4.42	A₁	0.9523
1184	8.448	3.08	B₂	0.9523
1166	8.573	23.5	B₂	0.9523
1166	8.579	9.71	A₁	0.9523
1153	8.672	11.8	B₂	0.9523
1142	8.758	3.59	B₂	0.9523
1139	8.776	0.528	A₁	0.9523
1119	8.933	0.391	A₁	0.9523
1106	9.041	0.472	B₂	0.9523
1101	9.084	1.02	A₁	0.9523
1089	9.179	0.0563	B₂	0.9523
1082	9.242	0.648	B₂	0.9523
1027	9.739	2.79	B₂	0.9563
1020	9.804	4.08	A₁	0.9563
997.7	10.02	0.0965	A₁	0.9563
991.1	10.09	0.0013	B₁	0.9563
988.5	10.12	0	A₂	0.9563
987.6	10.13	0.0011	B₁	0.9563
987.2	10.13	4.12	B₂	0.9563
985.4	10.15	0	A₂	0.9563
984.3	10.16	0.0363	B₁	0.9563
981.9	10.18	0	A₂	0.9563
979.9	10.21	1.56	B₂	0.9563
976	10.25	2.92	A₁	0.9563
975.8	10.25	1.62	A₁	0.9563
930.4	10.75	80.6	B₁	0.9563
916.4	10.91	123	B₁	0.9563
911.4	10.97	0	A₂	0.9563
905.2	11.05	20.4	B₁	0.9563
899.9	11.11	0	A₂	0.9563
896.6	11.15	1.2	B₁	0.9563
881.5	11.34	0.0119	A₁	0.9563
863.7	11.58	1.59	B₁	0.9563
863.2	11.58	0.167	B₂	0.9563
839.6	11.91	6.79	B₂	0.9563
838.6	11.92	5.11	A₁	0.9563
835.2	11.97	0.0014	A₁	0.9563
833.9	11.99	0.15	B₂	0.9563
827.7	12.08	0	A₂	0.9563
818.2	12.22	0.149	B₁	0.9563
818.2	12.22	0	A₂	0.9563
810.4	12.34	0.0149	A₁	0.9563
805.3	12.42	0.317	B₂	0.9563
803.6	12.44	0	A₂	0.9563
799.3	12.51	0.37	B₁	0.9563
797.2	12.54	0	A₂	0.9563
791.5	12.63	7.23	B₁	0.9563
788.4	12.68	47.6	B₁	0.9563
776.9	12.87	0.417	B₁	0.9563
776.2	12.88	0	A₂	0.9563
772.6	12.94	0.164	B₁	0.9563
761.1	13.14	0	A₂	0.9563
756.6	13.22	0.0138	B₂	0.9563
747.3	13.38	0.005	A₁	0.9563
745.2	13.42	0.305	B₂	0.9563
727.1	13.75	29.4	B₁	0.9563
719.1	13.91	0.004	A₁	0.9563
717.2	13.94	1.3	B₁	0.9563
714.5	14	0	A₂	0.9563
697.6	14.33	0.0225	B₁	0.9563
696	14.37	0	A₂	0.9563
654.8	15.27	0.0629	A₁	0.9563
653.8	15.29	0.117	B₂	0.9563
649.3	15.4	2.76	A₁	0.9563
649	15.41	2.98	B₂	0.9563
626.7	15.96	0.338	A₁	0.9563
624.1	16.02	0.0014	B₂	0.9563
622.7	16.06	0.248	A₁	0.9563
621.4	16.09	0	A₂	0.9563
619.2	16.15	0.0957	B₁	0.9563
613.6	16.3	0.048	B₁	0.9563
612.6	16.32	0	A₂	0.9563
609.8	16.4	0.0002	B₁	0.9563
596.9	16.75	0.0336	B₂	0.9563
596.4	16.77	0.169	A₁	0.9563
584.1	17.12	0	A₂	0.9563
574.2	17.42	0	A₂	0.9563
565.5	17.68	1.75	B₁	0.9563
562.8	17.77	0	A₂	0.9563
560	17.86	23.7	B₁	0.9563
558.9	17.89	0.735	B₂	0.9563
556.4	17.97	0.829	A₁	0.9563
536.3	18.65	0.0016	B₂	0.9563
534.6	18.71	0.765	B₂	0.9563
534.2	18.72	0	A₂	0.9563
532.4	18.78	0.0469	B₁	0.9563
503.3	19.87	4.11	B₂	0.9563
500.1	20	2.75	A₁	0.9563
492.6	20.3	0.325	B₂	0.9563
482.3	20.73	0.0217	A₁	0.9563
465.8	21.47	0.128	B₂	0.9563
465	21.5	0.147	A₁	0.9563
459.1	21.78	0.0055	B₁	0.9563
441.4	22.65	0	A₂	0.9563
440.8	22.68	0.0149	B₁	0.9563
390.3	25.62	0.0203	B₁	0.9563
386.7	25.86	0	A₁	0.9563
386.6	25.87	0	A₂	0.9563
383.5	26.08	0.0762	B₁	0.9563
375.7	26.61	0	A₂	0.9563
373	26.81	0.0569	A₁	0.9563
372.1	26.88	0.212	B₂	0.9563
369.6	27.06	0.0316	B₁	0.9563
344.4	29.03	0.0188	B₁	0.9563
340.5	29.37	0	A₂	0.9563
340.4	29.38	1.21	B₂	0.9563
318.8	31.37	0.0102	A₁	0.9563
298.5	33.5	0	A₂	0.9563
285.8	34.99	0.903	B₁	0.9563
285.7	35.01	0	A₂	0.9563
266.1	37.58	3.74	B₂	0.9563
264.7	37.78	3.39	A₁	0.9563
250.2	39.97	0.108	A₁	0.9563
249.8	40.03	0.114	B₂	0.9563
234	42.74	0	A₂	0.9563
231.3	43.24	2.71	B₁	0.9563
228.2	43.83	4.39	B₁	0.9563
211.8	47.21	0.0013	B₁	0.9563
210.3	47.55	0	A₂	0.9563
141.7	70.56	0.037	B₁	0.9563
139.6	71.63	0	A₂	0.9563
132.4	75.55	0.0061	B₁	0.9563
127.5	78.41	0	A₂	0.9563
98.24	101.8	0.0262	B₁	0.9563
73.18	136.6	0	A₂	0.9563
57.12	175.1	3.83	B₁	0.9563
38.74	258.2	0.0587	B₁	0.9563
37.97	263.4	0	A₂	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq guess=check geom=check

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

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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