NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3094	3.232	29.87	A₁	0.9595
3093	3.233	11.52	B₂	0.9595
3085	3.242	3.099	A₁	0.9595
3085	3.242	74.92	B₂	0.9595
3084	3.243	0.0452	A₁	0.9595
3084	3.243	53.94	A₁	0.9595
3083	3.243	11.01	B₂	0.9595
3076	3.251	0.8945	B₂	0.9595
3076	3.251	0.9411	A₁	0.9595
3070	3.258	4.006	A₁	0.9595
3070	3.258	4.318	B₂	0.9595
3067	3.261	0.0015	A₁	0.9595
3067	3.261	10.52	B₂	0.9595
3066	3.262	2.823	A₁	0.9595
3065	3.262	0.6257	B₂	0.9595
3063	3.264	10.55	A₁	0.9595
3063	3.265	6.017	B₂	0.9595
3062	3.266	0.4268	A₁	0.9595
1614	6.194	23.51	A₁	0.9523
1601	6.247	75.63	A₁	0.9523
1599	6.255	38.02	B₂	0.9523
1592	6.283	63.31	B₂	0.9523
1584	6.314	0.8075	B₂	0.9523
1582	6.319	12.11	A₁	0.9523
1578	6.335	0.2329	B₂	0.9523
1577	6.343	2.21	A₁	0.9523
1567	6.381	8.494	B₂	0.9523
1563	6.398	8.891	A₁	0.9523
1560	6.411	0.2639	A₁	0.9523
1551	6.449	1.697	B₂	0.9523
1541	6.489	1.01	B₂	0.9523
1534	6.521	0.3908	A₁	0.9523
1496	6.685	7.599	B₂	0.9523
1491	6.706	17.39	A₁	0.9523
1487	6.724	65.06	B₂	0.9523
1482	6.749	0.0331	A₁	0.9523
1473	6.791	8.596	B₂	0.9523
1471	6.798	0.8931	A₁	0.9523
1461	6.846	6.642	A₁	0.9523
1454	6.879	4.41	B₂	0.9523
1450	6.895	12.83	A₁	0.9523
1445	6.921	7.376	A₁	0.9523
1444	6.927	0.005	B₂	0.9523
1437	6.957	0.4472	A₁	0.9523
1434	6.976	5.364	B₂	0.9523
1419	7.047	0.0945	B₂	0.9523
1412	7.081	0.079	A₁	0.9523
1411	7.088	2.228	B₂	0.9523
1400	7.141	10.75	B₂	0.9523
1397	7.158	2.244	A₁	0.9523
1390	7.193	0.0001	A₁	0.9523
1390	7.194	15.77	B₂	0.9523
1387	7.212	7.934	B₂	0.9523
1385	7.22	20.25	A₁	0.9523
1381	7.241	0.1794	B₂	0.9523
1376	7.266	0.0001	A₁	0.9523
1375	7.271	0.7423	B₂	0.9523
1369	7.307	10.85	B₂	0.9523
1359	7.36	1.098	B₂	0.9523
1357	7.37	20.79	A₁	0.9523
1348	7.421	43.08	B₂	0.9523
1344	7.443	0.0708	A₁	0.9523
1338	7.477	26.53	A₁	0.9523
1320	7.575	0.3188	A₁	0.9523
1317	7.595	0.0694	B₂	0.9523
1311	7.628	5.312	A₁	0.9523
1303	7.673	4.653	B₂	0.9523
1293	7.736	1.557	A₁	0.9523
1285	7.783	21.07	B₂	0.9523
1285	7.783	0.4414	A₁	0.9523
1283	7.795	16.73	B₂	0.9523
1269	7.883	10.99	A₁	0.9523
1268	7.885	4.972	B₂	0.9523
1263	7.92	3.199	A₁	0.9523
1252	7.987	0.6458	B₂	0.9523
1246	8.025	81.63	A₁	0.9523
1226	8.153	3.178	A₁	0.9523
1225	8.166	2.016	B₂	0.9523
1212	8.252	0.2059	B₂	0.9523
1200	8.335	0.0855	A₁	0.9523
1191	8.398	0.2132	B₂	0.9523
1190	8.407	0.1765	A₁	0.9523
1186	8.429	4.416	A₁	0.9523
1184	8.448	3.079	B₂	0.9523
1166	8.573	23.53	B₂	0.9523
1166	8.579	9.715	A₁	0.9523
1153	8.672	11.78	B₂	0.9523
1142	8.758	3.593	B₂	0.9523
1139	8.776	0.5284	A₁	0.9523
1119	8.933	0.3905	A₁	0.9523
1106	9.041	0.4725	B₂	0.9523
1101	9.084	1.024	A₁	0.9523
1089	9.179	0.0563	B₂	0.9523
1082	9.242	0.6485	B₂	0.9523
1027	9.739	2.795	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	4.116	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	1.556	B₂	0.9563
976	10.25	2.925	A₁	0.9563
975.8	10.25	1.616	A₁	0.9563
930.4	10.75	80.6	B₁	0.9563
916.4	10.91	123.1	B₁	0.9563
911.4	10.97	0	A₂	0.9563
905.2	11.05	20.36	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	1.591	B₁	0.9563
863.2	11.58	0.1667	B₂	0.9563
839.6	11.91	6.79	B₂	0.9563
838.6	11.92	5.112	A₁	0.9563
835.2	11.97	0.0014	A₁	0.9563
833.9	11.99	0.1504	B₂	0.9563
827.7	12.08	0	A₂	0.9563
818.2	12.22	0.1493	B₁	0.9563
818.2	12.22	0	A₂	0.9563
810.4	12.34	0.0149	A₁	0.9563
805.3	12.42	0.3171	B₂	0.9563
803.6	12.44	0	A₂	0.9563
799.3	12.51	0.3696	B₁	0.9563
797.2	12.54	0	A₂	0.9563
791.5	12.63	7.226	B₁	0.9563
788.4	12.68	47.61	B₁	0.9563
776.9	12.87	0.4174	B₁	0.9563
776.2	12.88	0	A₂	0.9563
772.6	12.94	0.1642	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	0.3054	B₂	0.9563
727.1	13.75	29.38	B₁	0.9563
719.1	13.91	0.004	A₁	0.9563
717.2	13.94	1.303	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	0.1174	B₂	0.9563
649.3	15.4	2.759	A₁	0.9563
649	15.41	2.981	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	0.2483	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	0.1691	A₁	0.9563
584.1	17.12	0	A₂	0.9563
574.2	17.42	0	A₂	0.9563
565.5	17.68	1.747	B₁	0.9563
562.8	17.77	0	A₂	0.9563
560	17.86	23.65	B₁	0.9563
558.9	17.89	0.7352	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	4.113	B₂	0.9563
500.1	20	2.755	A₁	0.9563
492.6	20.3	0.3249	B₂	0.9563
482.3	20.73	0.0217	A₁	0.9563
465.8	21.47	0.128	B₂	0.9563
465	21.5	0.1468	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	0.2119	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	1.205	B₂	0.9563
318.8	31.37	0.0102	A₁	0.9563
298.5	33.5	0	A₂	0.9563
285.8	34.99	0.9029	B₁	0.9563
285.7	35.01	0	A₂	0.9563
266.1	37.58	3.745	B₂	0.9563
264.7	37.78	3.388	A₁	0.9563
250.2	39.97	0.1085	A₁	0.9563
249.8	40.03	0.114	B₂	0.9563
234	42.74	0	A₂	0.9563
231.3	43.24	2.707	B₁	0.9563
228.2	43.83	4.395	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	3.826	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:

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