NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3129	3.196	3.688	B₂	0.9597
3129	3.196	2.346	A₁	0.9597
3113	3.212	4.398	B₂	0.9597
3113	3.212	0.9409	A₁	0.9597
3097	3.229	2.233	A₁	0.9597
3097	3.229	0.0783	B₂	0.9597
3091	3.235	5.676	A₁	0.9597
3091	3.235	2.042	B₂	0.9597
3089	3.238	12.28	A₁	0.9597
3088	3.238	4.384	B₂	0.9597
3078	3.248	0.0639	A₁	0.9597
3078	3.249	0.2017	B₂	0.9597
3076	3.251	0.1162	A₁	0.9597
3076	3.251	1.621	B₂	0.9597
3074	3.253	0.874	A₁	0.9597
3074	3.253	0.9417	B₂	0.9597
3074	3.253	1.403	A₁	0.9597
3070	3.257	1.717	A₁	0.9597
1635	6.117	0.5209	A₁	0.9691
1634	6.12	102.2	B₂	0.9691
1619	6.176	0.958	A₁	0.9691
1609	6.214	25.69	B₂	0.9691
1606	6.229	14.48	B₂	0.9691
1605	6.232	138.2	A₁	0.9691
1597	6.263	11.33	A₁	0.9691
1594	6.275	25.32	B₂	0.9691
1591	6.286	0.4869	A₁	0.9691
1584	6.311	6.646	A₁	0.9691
1572	6.361	1.319	B₂	0.9691
1568	6.377	1.214	B₂	0.9691
1557	6.424	12.37	A₁	0.9691
1552	6.443	36.45	B₂	0.9691
1515	6.603	40.76	B₂	0.9691
1513	6.61	54.58	B₂	0.9691
1511	6.617	49.96	A₁	0.9691
1502	6.657	9.429	A₁	0.9691
1485	6.733	64.79	B₂	0.9691
1485	6.734	6.064	A₁	0.9691
1476	6.777	7.559	A₁	0.9691
1474	6.785	6.319	B₂	0.9691
1470	6.801	14.31	A₁	0.9691
1461	6.843	26.24	A₁	0.9691
1460	6.848	2.273	B₂	0.9691
1452	6.885	1.941	A₁	0.9691
1446	6.917	1.268	B₂	0.9691
1433	6.977	45.36	A₁	0.9691
1427	7.006	0.0518	B₂	0.9691
1423	7.025	0.1306	B₂	0.9691
1418	7.05	0.359	A₁	0.9691
1413	7.077	18.55	B₂	0.9691
1412	7.084	6.588	B₂	0.9691
1408	7.105	1.933	B₂	0.9691
1407	7.109	35.07	A₁	0.9691
1402	7.134	5.763	B₂	0.9691
1400	7.14	4.033	A₁	0.9691
1395	7.171	17.48	B₂	0.9691
1392	7.185	3.03	A₁	0.9691
1388	7.202	4.417	B₂	0.9691
1383	7.228	0.0499	B₂	0.9691
1375	7.27	4.591	A₁	0.9691
1363	7.338	10.91	A₁	0.9691
1361	7.345	37.89	B₂	0.9691
1355	7.38	26.11	A₁	0.9691
1344	7.442	6.738	B₂	0.9691
1337	7.48	37.57	A₁	0.9691
1317	7.593	1.148	A₁	0.9691
1315	7.602	1.254	B₂	0.9691
1309	7.64	0.5521	A₁	0.9691
1302	7.681	21.03	B₂	0.9691
1288	7.764	38.89	A₁	0.9691
1286	7.776	20.02	B₂	0.9691
1276	7.835	12.1	A₁	0.9691
1270	7.873	3.761	B₂	0.9691
1267	7.893	37.64	A₁	0.9691
1262	7.924	2.547	B₂	0.9691
1257	7.953	6.598	A₁	0.9691
1251	7.993	5.416	B₂	0.9691
1226	8.159	0.9905	A₁	0.9691
1214	8.24	2.234	A₁	0.9691
1213	8.243	13.55	B₂	0.9691
1196	8.36	2.656	A₁	0.9691
1191	8.399	7.005	B₂	0.9691
1182	8.462	16.78	B₂	0.9691
1181	8.468	0.045	A₁	0.9691
1173	8.522	4.651	B₂	0.9691
1166	8.575	10.59	A₁	0.9691
1156	8.647	5.449	B₂	0.9691
1153	8.671	0.0674	A₁	0.9691
1144	8.743	5.81	B₂	0.9691
1129	8.855	0.0015	A₁	0.9691
1117	8.952	0.6557	B₂	0.9691
1110	9.008	0.6666	A₁	0.9691
1092	9.16	0.0604	B₂	0.9691
1078	9.28	0.104	B₂	0.9691
1036	9.657	2.775	A₁	0.9794
1030	9.712	7.706	B₂	0.9794
1001	9.989	6.122	B₂	0.9794
1001	9.994	5.699	A₁	0.9794
999	10.01	5.012	A₁	0.9794
990.6	10.09	0.3491	B₂	0.9794
983.3	10.17	0.0094	B₁	0.9794
982.3	10.18	1.056	B₁	0.9794
981.6	10.19	1.289	A₁	0.9794
979.2	10.21	0	A₂	0.9794
978.4	10.22	0	A₂	0.9794
953.5	10.49	7.075	B₁	0.9794
953.4	10.49	0	A₂	0.9794
914.6	10.93	80.88	B₁	0.9794
906.3	11.03	59.04	B₁	0.9794
898.7	11.13	0	A₂	0.9794
893.2	11.2	24.1	B₁	0.9794
882.5	11.33	0.0299	A₁	0.9794
871.5	11.47	0	A₂	0.9794
866.5	11.54	39.08	B₁	0.9794
861.3	11.61	0.5954	B₂	0.9794
843.6	11.85	5.018	A₁	0.9794
841.4	11.88	0.3853	B₂	0.9794
833.5	12	0.0035	A₁	0.9794
831.2	12.03	3.862	B₂	0.9794
828.2	12.07	0	A₂	0.9794
826.2	12.1	0.0016	A₁	0.9794
819	12.21	0.2221	B₂	0.9794
818.2	12.22	0	A₂	0.9794
811.6	12.32	4.916	B₁	0.9794
800.7	12.49	0.1729	B₁	0.9794
784	12.76	0	A₂	0.9794
780.4	12.81	43.65	B₁	0.9794
759.8	13.16	0.1192	B₂	0.9794
755.3	13.24	0.505	A₁	0.9794
745.5	13.41	0	A₂	0.9794
745.4	13.42	0.1804	B₂	0.9794
743.6	13.45	0.0771	B₁	0.9794
740.8	13.5	0	A₂	0.9794
738.4	13.54	0.0107	B₁	0.9794
730.6	13.69	0.2911	B₁	0.9794
725.8	13.78	0	A₂	0.9794
717	13.95	0.3851	A₁	0.9794
710.2	14.08	17.6	B₁	0.9794
683.4	14.63	0	A₂	0.9794
681.4	14.68	0.0238	B₁	0.9794
656.8	15.23	0.5164	A₁	0.9794
656.1	15.24	1.061	B₂	0.9794
646	15.48	0.0977	A₁	0.9794
644.7	15.51	1.368	B₂	0.9794
627.9	15.93	0.622	A₁	0.9794
624.3	16.02	0.0257	B₁	0.9794
623.4	16.04	0.1865	A₁	0.9794
622.9	16.06	0	A₂	0.9794
617.8	16.19	0.0878	B₂	0.9794
607.9	16.45	0	A₂	0.9794
607.6	16.46	0.0322	B₁	0.9794
603.5	16.57	0.4149	B₁	0.9794
598.1	16.72	0	B₁	0.9794
597.8	16.73	0	A₂	0.9794
597.6	16.73	0.6898	B₂	0.9794
591.1	16.92	0.1381	A₁	0.9794
585.4	17.08	0	A₂	0.9794
565.9	17.67	0	A₂	0.9794
565.6	17.68	11.27	B₁	0.9794
564.8	17.7	3.359	B₂	0.9794
564.1	17.73	7.116	A₁	0.9794
560.8	17.83	0	A₂	0.9794
558.5	17.91	16.73	B₁	0.9794
533.4	18.75	0.0921	B₂	0.9794
531.7	18.81	0.2622	B₁	0.9794
530.2	18.86	0	A₂	0.9794
529.1	18.9	0.1055	B₂	0.9794
501.4	19.95	1.991	A₁	0.9794
497.2	20.11	2.561	B₂	0.9794
491.5	20.35	0.0044	B₂	0.9794
483.8	20.67	0.1321	A₁	0.9794
465.4	21.49	1.178	B₂	0.9794
465.1	21.5	0.3045	A₁	0.9794
458.2	21.82	0.0126	B₁	0.9794
450.1	22.22	0.1529	B₁	0.9794
440.4	22.71	0.1596	B₁	0.9794
437.5	22.86	0	A₂	0.9794
392.3	25.49	0	A₂	0.9794
387.9	25.78	0.0455	A₁	0.9794
387.7	25.79	0.0582	B₁	0.9794
380.1	26.31	0.0023	B₁	0.9794
377.7	26.48	0	A₂	0.9794
372.5	26.84	0.4514	B₂	0.9794
372.1	26.88	0.1155	A₁	0.9794
370.1	27.02	0.0528	B₁	0.9794
347.9	28.75	0.0106	B₁	0.9794
340.8	29.34	0	A₂	0.9794
339.5	29.45	1.087	B₂	0.9794
325.1	30.76	0.0117	A₁	0.9794
304.3	32.87	0	A₂	0.9794
288.9	34.61	0	A₂	0.9794
288	34.73	1.255	B₁	0.9794
266	37.59	2.029	B₂	0.9794
265.2	37.71	5.114	A₁	0.9794
249.6	40.07	0.0651	B₂	0.9794
248.7	40.21	0.8883	A₁	0.9794
234.2	42.69	0.0618	B₁	0.9794
232.3	43.05	0	A₂	0.9794
229.1	43.64	7.066	B₁	0.9794
215.9	46.31	0.3151	B₁	0.9794
213	46.95	0	A₂	0.9794
146.8	68.1	0	A₂	0.9794
142.2	70.31	0.0847	B₁	0.9794
130.4	76.69	0	A₂	0.9794
127	78.73	0.0089	B₁	0.9794
104.5	95.72	0.4056	B₁	0.9794
76.82	130.2	0	A₂	0.9794
51.07	195.8	7.73	B₁	0.9794
42.3	236.4	0	A₂	0.9794
41.94	238.4	0.391	B₁	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine
# pop=r g 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