NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3133	3.191	0.0303	A₁	0.9597
3133	3.191	8.112	B₂	0.9597
3132	3.192	7.872	A₁	0.9597
3132	3.192	0.0336	B₂	0.9597
3114	3.211	0.0017	A₁	0.9597
3114	3.211	0.1453	B₂	0.9597
3112	3.214	2.567	A₁	0.9597
3112	3.214	0.0001	B₂	0.9597
3096	3.23	0	A₁	0.9597
3096	3.23	0.3308	B₂	0.9597
3092	3.234	0.0801	A₁	0.9597
3092	3.234	6.035	A₁	0.9597
3083	3.244	1.843	B₂	0.9597
3083	3.244	0.0002	B₂	0.9597
3082	3.245	0.4843	A₁	0.9597
3082	3.245	0.0001	A₁	0.9597
3079	3.248	0	B₂	0.9597
3079	3.248	0	B₂	0.9597
1604	6.235	0.0004	A₁	0.9691
1598	6.257	84.31	B₂	0.9691
1596	6.265	0.0001	B₂	0.9691
1591	6.287	0.1021	A₁	0.9691
1590	6.288	411	A₁	0.9691
1579	6.332	998.5	A₁	0.9691
1576	6.343	296.9	B₂	0.9691
1575	6.351	0.0055	A₁	0.9691
1553	6.439	23.7	B₂	0.9691
1542	6.483	0	B₂	0.9691
1534	6.519	0.1933	A₁	0.9691
1528	6.545	0.0003	B₂	0.9691
1524	6.56	57.22	B₂	0.9691
1518	6.586	0.0001	B₂	0.9691
1517	6.594	0.0001	A₁	0.9691
1493	6.696	10.13	A₁	0.9691
1492	6.703	0	B₂	0.9691
1490	6.712	2.876	B₂	0.9691
1474	6.783	0	A₁	0.9691
1470	6.801	14.64	A₁	0.9691
1465	6.826	3.452	B₂	0.9691
1445	6.918	0	B₂	0.9691
1439	6.949	0	A₁	0.9691
1433	6.977	2.427	A₁	0.9691
1431	6.987	0	B₂	0.9691
1426	7.015	0.1526	B₂	0.9691
1421	7.036	0.0001	A₁	0.9691
1407	7.109	0	B₂	0.9691
1403	7.128	44.34	A₁	0.9691
1389	7.198	8.453	A₁	0.9691
1380	7.246	0.0002	A₁	0.9691
1376	7.267	6.062	B₂	0.9691
1374	7.275	109.9	A₁	0.9691
1368	7.312	0.0006	A₁	0.9691
1366	7.321	0	B₂	0.9691
1360	7.351	29.09	B₂	0.9691
1344	7.443	0.0045	A₁	0.9691
1341	7.457	147.5	A₁	0.9691
1338	7.472	0.0031	B₂	0.9691
1329	7.526	994.7	A₁	0.9691
1325	7.55	235.8	B₂	0.9691
1310	7.635	183.8	A₁	0.9691
1297	7.713	264.6	B₂	0.9691
1295	7.724	0.0004	A₁	0.9691
1281	7.808	0.0005	B₂	0.9691
1279	7.818	0	A₁	0.9691
1256	7.963	217	A₁	0.9691
1235	8.097	0.1551	A₁	0.9691
1234	8.106	0	A₁	0.9691
1233	8.11	0.0029	B₂	0.9691
1233	8.114	10.24	B₂	0.9691
1223	8.179	0	A₁	0.9691
1219	8.207	0	B₂	0.9691
1210	8.264	124.3	A₁	0.9691
1202	8.316	333.1	B₂	0.9691
1190	8.405	0.0011	B₂	0.9691
1169	8.554	19.36	A₁	0.9691
1169	8.556	0.0003	A₁	0.9691
1167	8.57	0.0001	B₂	0.9691
1155	8.66	0.0108	B₂	0.9691
1154	8.662	70.25	A₁	0.9691
1122	8.917	0	A₁	0.9691
1116	8.962	0	B₂	0.9691
1103	9.063	12.98	B₂	0.9691
1101	9.079	0.0001	A₁	0.9691
1097	9.114	33.06	A₁	0.9691
1068	9.363	68.35	B₂	0.9794
1064	9.399	0	B₂	0.9794
1041	9.602	0	A₁	0.9794
1011	9.896	95.95	A₁	0.9794
993.5	10.07	4.006	B₂	0.9794
991.6	10.08	0	A₂	0.9794
988.8	10.11	1.044	B₁	0.9794
988.8	10.11	0	A₂	0.9794
984.1	10.16	0	A₂	0.9794
974.8	10.26	0	B₁	0.9794
969.3	10.32	3.138	B₁	0.9794
962.7	10.39	0	A₂	0.9794
958.9	10.43	0	A₂	0.9794
928.4	10.77	10.05	B₂	0.9794
926.1	10.8	0	B₁	0.9794
925.4	10.81	0	A₂	0.9794
917.5	10.9	0	A₁	0.9794
906.5	11.03	17.14	A₁	0.9794
866.6	11.54	0	A₁	0.9794
863.9	11.58	138	B₁	0.9794
863.3	11.58	0.02	B₁	0.9794
835.3	11.97	0	B₂	0.9794
825.7	12.11	0	A₂	0.9794
824.9	12.12	0	A₂	0.9794
815.4	12.26	0	B₂	0.9794
811.7	12.32	8.386	B₂	0.9794
807.2	12.39	8.486	B₁	0.9794
803.9	12.44	0	A₂	0.9794
797.9	12.53	0.0001	B₁	0.9794
790.4	12.65	61.29	B₁	0.9794
777.8	12.86	0	A₁	0.9794
766.1	13.05	0	B₂	0.9794
752.3	13.29	0.012	A₁	0.9794
747.1	13.39	0	A₂	0.9794
744.8	13.43	0	A₂	0.9794
730.2	13.69	0	B₁	0.9794
726.5	13.76	20.55	B₂	0.9794
722	13.85	5.985	B₁	0.9794
699.3	14.3	0	B₂	0.9794
697.1	14.34	0	A₂	0.9794
691.5	14.46	8.573	B₁	0.9794
685.8	14.58	0	A₁	0.9794
679.1	14.73	0	A₂	0.9794
673	14.86	24.84	B₂	0.9794
656.4	15.23	0	A₂	0.9794
631	15.85	0	A₂	0.9794
630.1	15.87	6.685	B₁	0.9794
621.8	16.08	0	B₁	0.9794
618	16.18	3.087	A₁	0.9794
616.3	16.23	0	B₂	0.9794
601	16.64	0.1173	B₂	0.9794
592.1	16.89	0	A₂	0.9794
588.3	17	33.75	B₂	0.9794
587.5	17.02	0	A₁	0.9794
586.4	17.05	0.0599	A₁	0.9794
581.3	17.2	14.28	B₁	0.9794
577.1	17.33	0	B₁	0.9794
568.7	17.58	0	A₂	0.9794
549.8	18.19	0	B₂	0.9794
545	18.35	0	A₂	0.9794
538.5	18.57	1.511	A₁	0.9794
537.9	18.59	0	A₂	0.9794
523.4	19.11	0.0186	B₁	0.9794
513.1	19.49	0	A₂	0.9794
512.3	19.52	0	B₂	0.9794
509.3	19.64	0.7692	B₂	0.9794
491.5	20.35	0	B₁	0.9794
473.1	21.14	0	B₂	0.9794
472.3	21.17	0	A₁	0.9794
455.8	21.94	0	A₂	0.9794
445.7	22.44	4.57	B₁	0.9794
440.8	22.68	0	A₁	0.9794
436.7	22.9	0	A₂	0.9794
436.7	22.9	5.458	A₁	0.9794
389.5	25.67	0.1094	B₂	0.9794
388.2	25.76	0	B₁	0.9794
383	26.11	7.135	A₁	0.9794
372.1	26.87	0	A₂	0.9794
356.3	28.07	0	A₂	0.9794
345.9	28.91	1.301	B₁	0.9794
331.3	30.19	0	A₁	0.9794
306.6	32.61	0	B₂	0.9794
301.4	33.18	0	B₁	0.9794
298.3	33.53	0	A₂	0.9794
282.1	35.44	0.0001	A₁	0.9794
274.6	36.42	5.375	B₁	0.9794
260.6	38.37	0	B₂	0.9794
256.6	38.97	0	A₁	0.9794
242.3	41.27	0	A₂	0.9794
231.3	43.23	0	A₂	0.9794
228.8	43.71	6.636	B₂	0.9794
210.7	47.47	0.878	B₁	0.9794
167.1	59.83	0	B₁	0.9794
155.1	64.49	0	A₂	0.9794
138.6	72.15	0	A₂	0.9794
133.2	75.08	0	B₁	0.9794
109.5	91.3	2.126	B₁	0.9794
87.01	114.9	0	B₁	0.9794
68.5	146	6.376	B₁	0.9794
45.21	221.2	0	A₂	0.9794
32.38	308.8	0	A₂	0.9794
21.99	454.8	0.0081	B₁	0.9794

Vibrations

Note(s):

#b3lyp/6-31g* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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