NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3085	3.242	35.9	A	0.9595
3084	3.243	31.3	A	0.9595
3083	3.243	40.09	A	0.9595
3083	3.244	51.42	A	0.9595
3082	3.244	42.42	A	0.9595
3082	3.245	19.6	A	0.9595
3068	3.26	0.5663	A	0.9595
3066	3.261	4.467	A	0.9595
3066	3.262	3.811	A	0.9595
3065	3.263	7.349	A	0.9595
3065	3.263	1.517	A	0.9595
3064	3.264	0.2155	A	0.9595
3064	3.264	13.9	A	0.9595
3063	3.264	0.0216	A	0.9595
3062	3.265	4.148	A	0.9595
3062	3.266	7.675	A	0.9595
3061	3.267	8.309	A	0.9595
3060	3.268	1.482	A	0.9595
1602	6.241	6.972	A	0.9523
1595	6.269	73.84	A	0.9523
1594	6.275	70.56	A	0.9523
1580	6.328	1.667	A	0.9523
1578	6.339	6.133	A	0.9523
1577	6.343	3.556	A	0.9523
1572	6.361	6.126	A	0.9523
1568	6.376	15.65	A	0.9523
1558	6.418	0.3803	A	0.9523
1555	6.43	1.241	A	0.9523
1551	6.446	0.4489	A	0.9523
1547	6.466	0.0936	A	0.9523
1529	6.538	0.1841	A	0.9523
1526	6.554	0.8926	A	0.9523
1486	6.731	1.344	A	0.9523
1485	6.734	15.13	A	0.9523
1478	6.764	15.48	A	0.9523
1477	6.773	0.0235	A	0.9523
1467	6.819	2.251	A	0.9523
1465	6.824	2.172	A	0.9523
1447	6.91	0.2356	A	0.9523
1446	6.917	4.079	A	0.9523
1443	6.929	2.67	A	0.9523
1440	6.944	0.3026	A	0.9523
1437	6.958	0.1278	A	0.9523
1434	6.971	0.6794	A	0.9523
1427	7.009	0.0307	A	0.9523
1413	7.079	0.0176	A	0.9523
1412	7.084	0.4468	A	0.9523
1409	7.1	0.0126	A	0.9523
1395	7.169	2.724	A	0.9523
1389	7.198	0.5124	A	0.9523
1385	7.222	0.9232	A	0.9523
1382	7.237	3.176	A	0.9523
1379	7.252	0.5693	A	0.9523
1378	7.255	0.1203	A	0.9523
1373	7.284	0.5416	A	0.9523
1372	7.29	0.2582	A	0.9523
1368	7.31	1.596	A	0.9523
1361	7.345	3.672	A	0.9523
1357	7.368	0.5571	A	0.9523
1353	7.392	2.097	A	0.9523
1341	7.458	1.779	A	0.9523
1339	7.466	1.783	A	0.9523
1333	7.504	5.877	A	0.9523
1330	7.516	7.741	A	0.9523
1314	7.609	0.3095	A	0.9523
1308	7.646	8.98	A	0.9523
1300	7.693	0.4113	A	0.9523
1299	7.697	0.2749	A	0.9523
1286	7.777	0.8901	A	0.9523
1275	7.843	37.61	A	0.9523
1271	7.865	25.26	A	0.9523
1266	7.899	2.627	A	0.9523
1265	7.905	6.764	A	0.9523
1263	7.919	19.21	A	0.9523
1254	7.972	0.4	A	0.9523
1253	7.98	0.7088	A	0.9523
1241	8.061	0.4741	A	0.9523
1222	8.184	0.2888	A	0.9523
1209	8.271	0.1001	A	0.9523
1196	8.362	0.1994	A	0.9523
1188	8.415	1.329	A	0.9523
1188	8.418	1.619	A	0.9523
1186	8.431	0.3172	A	0.9523
1185	8.44	0.0152	A	0.9523
1164	8.59	15.81	A	0.9523
1164	8.594	14.78	A	0.9523
1152	8.68	0.1897	A	0.9523
1138	8.784	0.1217	A	0.9523
1136	8.802	0.1857	A	0.9523
1115	8.969	0.1195	A	0.9523
1103	9.067	0.0943	A	0.9523
1099	9.1	0.7717	A	0.9523
1082	9.24	0.0366	A	0.9523
1079	9.268	0.2443	A	0.9523
1018	9.825	3.05	A	0.9563
1017	9.831	4.895	A	0.9563
991	10.09	0.0354	A	0.9563
987.6	10.13	0.0013	A	0.9563
986	10.14	0.0434	A	0.9563
985.9	10.14	0.0093	A	0.9563
983.2	10.17	0.0069	A	0.9563
982.6	10.18	0.0557	A	0.9563
980.6	10.2	0.003	A	0.9563
978.4	10.22	2.872	A	0.9563
977.1	10.23	5.538	A	0.9563
972.4	10.28	0.1268	A	0.9563
970.3	10.31	0.1251	A	0.9563
916.8	10.91	216.1	A	0.9563
912	10.97	0.0531	A	0.9563
911.4	10.97	1.709	A	0.9563
900.8	11.1	0.0676	A	0.9563
900.4	11.11	0.1118	A	0.9563
894	11.19	0.0414	A	0.9563
879.5	11.37	0.0467	A	0.9563
858.1	11.65	0.0068	A	0.9563
836.9	11.95	5.332	A	0.9563
836.5	11.95	6.431	A	0.9563
832.6	12.01	0.2384	A	0.9563
832	12.02	0.7373	A	0.9563
826.8	12.1	0.0091	A	0.9563
817	12.24	0.0075	A	0.9563
816.7	12.24	0.0399	A	0.9563
810.2	12.34	0.3977	A	0.9563
803.5	12.45	0.0413	A	0.9563
798.4	12.53	0.0041	A	0.9563
797.7	12.54	0.0331	A	0.9563
788.1	12.69	53.34	A	0.9563
775.5	12.89	0.0184	A	0.9563
771.5	12.96	0.009	A	0.9563
767.1	13.04	0.0948	A	0.9563
757.6	13.2	1.347	A	0.9563
751.2	13.31	1.756	A	0.9563
748.4	13.36	0.0612	A	0.9563
745.1	13.42	0.2812	A	0.9563
744.1	13.44	0.1115	A	0.9563
717.4	13.94	0.0631	A	0.9563
711.3	14.06	14.67	A	0.9563
697.5	14.34	0.0044	A	0.9563
691.5	14.46	0.0279	A	0.9563
688.7	14.52	0.1177	A	0.9563
679.8	14.71	0.9736	A	0.9563
653	15.31	0.0714	A	0.9563
651.8	15.34	0.007	A	0.9563
647.5	15.44	3.085	A	0.9563
647.2	15.45	3.591	A	0.9563
639.2	15.64	4.395	A	0.9563
625.7	15.98	0.1811	A	0.9563
622	16.08	0.1162	A	0.9563
621.8	16.08	0.1314	A	0.9563
615.3	16.25	0.0106	A	0.9563
610.3	16.38	0.8066	A	0.9563
607.8	16.45	0.0246	A	0.9563
595.4	16.8	0.2072	A	0.9563
594.5	16.82	0.5167	A	0.9563
593.9	16.84	0.12	A	0.9563
588.8	16.98	4.06	A	0.9563
577.4	17.32	1.388	A	0.9563
570.8	17.52	0.0872	A	0.9563
561	17.83	0.2432	A	0.9563
555.2	18.01	1.571	A	0.9563
555.1	18.01	0.7947	A	0.9563
546.5	18.3	16.17	A	0.9563
537.9	18.59	0.6518	A	0.9563
533.8	18.73	0.012	A	0.9563
531.1	18.83	0.0425	A	0.9563
503.3	19.87	7.809	A	0.9563
498.9	20.04	5.305	A	0.9563
498.3	20.07	3.974	A	0.9563
491.4	20.35	0.0114	A	0.9563
479.4	20.86	0.0021	A	0.9563
464.3	21.54	0.0584	A	0.9563
463	21.6	0.002	A	0.9563
461.6	21.66	0.1671	A	0.9563
447.7	22.33	0.827	A	0.9563
438	22.83	0.1572	A	0.9563
422.4	23.68	3.054	A	0.9563
384.6	26	0.0158	A	0.9563
382.4	26.15	0.1605	A	0.9563
380.7	26.27	0.7893	A	0.9563
377.6	26.48	0.4748	A	0.9563
371.3	26.93	0.0019	A	0.9563
370.8	26.97	0.0142	A	0.9563
365.4	27.37	0.3297	A	0.9563
345.8	28.91	0.1638	A	0.9563
343.6	29.1	0.0447	A	0.9563
339.7	29.44	0.0044	A	0.9563
330.1	30.3	2.48	A	0.9563
317.5	31.5	0.3696	A	0.9563
300.1	33.32	0.1102	A	0.9563
286.4	34.91	0.8077	A	0.9563
275.9	36.24	0.5654	A	0.9563
265	37.73	4.722	A	0.9563
263.9	37.89	4.322	A	0.9563
249.4	40.09	0.0409	A	0.9563
248.8	40.2	0.0307	A	0.9563
238.8	41.88	1.336	A	0.9563
229.6	43.54	4.059	A	0.9563
227.1	44.04	1.817	A	0.9563
214.5	46.63	0.008	A	0.9563
209.9	47.64	0.2939	A	0.9563
160.7	62.21	0.1046	A	0.9563
143.2	69.81	0.0042	A	0.9563
142.7	70.09	0.0301	A	0.9563
129.5	77.21	0.04	A	0.9563
114.9	87.06	0.8276	A	0.9563
110.2	90.75	1.246	A	0.9563
86.19	116	0.2951	A	0.9563
75.9	131.7	2.833	A	0.9563
73.4	136.2	0.8519	A	0.9563
49.64	201.4	1.845	A	0.9563
41.56	240.6	1.278	A	0.9563
39.28	254.6	0.3533	A	0.9563
36.36	275	0.2528	A	0.9563

Vibrations

Note(s):

# becke3lyp/chkbas scfcyc=512 guess=check
# scf=(vshift=100,conver=7 freq geom=check nofmm

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