NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3118	3.207	12.68	A₁	0.9595
3103	3.223	8.516	B₂	0.9595
3089	3.237	37.61	A₁	0.9595
3087	3.239	3.541	B₂	0.9595
3077	3.25	19.94	A₁	0.9595
3077	3.25	72.7	B₂	0.9595
3070	3.257	82.15	A₁	0.9595
3069	3.258	79.79	B₂	0.9595
3069	3.258	0.6966	A₁	0.9595
3061	3.267	4.877	A₁	0.9595
3061	3.267	8.522	B₂	0.9595
3051	3.278	5.548	B₂	0.9595
3051	3.278	1.089	A₁	0.9595
3050	3.279	7.871	B₂	0.9595
3048	3.281	13.89	A₁	0.9595
3048	3.281	1.324	B₂	0.9595
3045	3.284	11.3	A₁	0.9595
3044	3.285	4.154	B₂	0.9595
1609	6.215	3.576	A₁	0.9523
1602	6.242	1.48	B₂	0.9523
1598	6.259	1.901	B₂	0.9523
1592	6.281	0.0162	A₁	0.9523
1588	6.298	0.0526	A₁	0.9523
1585	6.31	1.911	B₂	0.9523
1572	6.361	0.3733	A₁	0.9523
1536	6.512	0.2396	A₁	0.9523
1535	6.515	0.5519	B₂	0.9523
1508	6.629	8.641	B₂	0.9523
1491	6.707	23.95	A₁	0.9523
1481	6.753	15.5	B₂	0.9523
1466	6.822	11.93	B₂	0.9523
1456	6.868	4.815	A₁	0.9523
1436	6.962	18.86	B₂	0.9523
1426	7.014	0.0194	A₁	0.9523
1423	7.026	0.1509	A₁	0.9523
1414	7.071	0.0353	B₂	0.9523
1410	7.094	2.184	B₂	0.9523
1408	7.101	0.4904	A₁	0.9523
1371	7.294	3.414	A₁	0.9523
1359	7.356	2.253	B₂	0.9523
1335	7.492	0.7981	B₂	0.9523
1332	7.505	0.5668	A₁	0.9523
1320	7.579	0.5635	A₁	0.9523
1319	7.581	7.214	B₂	0.9523
1299	7.7	0.3362	A₁	0.9523
1287	7.768	0.1168	B₂	0.9523
1283	7.796	5.694	B₂	0.9523
1270	7.874	0.0028	A₁	0.9523
1264	7.911	2.142	A₁	0.9523
1249	8.005	0.0113	B₂	0.9523
1229	8.137	6.735	B₂	0.9523
1221	8.189	8.951	A₁	0.9523
1212	8.25	2.146	A₁	0.9523
1204	8.305	1.526	B₂	0.9523
1197	8.354	1.988	A₁	0.9523
1183	8.451	7.056	B₂	0.9523
1180	8.477	0.5631	A₁	0.9523
1172	8.529	1.26	B₂	0.9523
1165	8.582	0.0395	A₁	0.9523
1153	8.673	1.314	A₁	0.9523
1150	8.694	0.0958	B₂	0.9523
1119	8.933	0.0011	A₁	0.9523
1103	9.066	0.8585	B₂	0.9523
1095	9.136	0.0006	A₁	0.9523
1038	9.637	1.014	B₂	0.9563
1035	9.661	5.239	A₁	0.9563
998.4	10.02	0.2357	B₂	0.9563
985.4	10.15	0.0246	B₁	0.9563
985.3	10.15	0	A₂	0.9563
975.6	10.25	0	A₂	0.9563
971.9	10.29	0.0855	B₁	0.9563
970.7	10.3	0	A₂	0.9563
963.4	10.38	0.2803	A₁	0.9563
950.2	10.52	2.393	B₂	0.9563
941.8	10.62	8.636	B₁	0.9563
941.3	10.62	0	A₂	0.9563
903.1	11.07	60.7	B₁	0.9563
894.3	11.18	0	A₂	0.9563
875.5	11.42	2.424	A₁	0.9563
874.3	11.44	41.83	B₁	0.9563
867.9	11.52	3.7	B₂	0.9563
866.6	11.54	4.113	B₁	0.9563
866.4	11.54	0	A₂	0.9563
859.1	11.64	0	A₂	0.9563
839.8	11.91	2.02	B₂	0.9563
816.2	12.25	26.15	B₁	0.9563
807.7	12.38	0	A₂	0.9563
791.1	12.64	47.74	B₁	0.9563
779.7	12.83	0	A₂	0.9563
776.6	12.88	2.667	B₁	0.9563
772.1	12.95	0.1822	A₁	0.9563
770.2	12.98	3.321	B₂	0.9563
759.5	13.17	0	A₂	0.9563
742.9	13.46	55.51	B₁	0.9563
742.6	13.47	0	A₂	0.9563
729.4	13.71	0.9797	A₁	0.9563
722.5	13.84	1.976	A₁	0.9563
715	13.99	1.036	B₂	0.9563
707.8	14.13	15.42	B₁	0.9563
684.1	14.62	0	A₂	0.9563
661.4	15.12	0.2056	B₂	0.9563
643.5	15.54	4.077	A₁	0.9563
629.5	15.88	0.9106	B₁	0.9563
597.7	16.73	1.404	A₁	0.9563
577.8	17.31	8.856	B₂	0.9563
568.5	17.59	0	A₂	0.9563
559.6	17.87	0.4998	B₂	0.9563
546.5	18.3	0	A₂	0.9563
541.7	18.46	5.428	B₁	0.9563
530.6	18.85	0.3731	A₁	0.9563
524.2	19.08	0.3249	B₁	0.9563
506	19.76	4.365	B₂	0.9563
505.9	19.77	0	A₂	0.9563
496.4	20.14	0.9545	B₂	0.9563
485.8	20.59	0.0751	A₁	0.9563
432.7	23.11	14.46	B₁	0.9563
429.5	23.28	1.625	A₁	0.9563
424.7	23.55	0	A₂	0.9563
414	24.15	0	A₂	0.9563
399.8	25.01	0.003	B₁	0.9563
379	26.39	1.549	B₂	0.9563
344.5	29.02	1.862	B₂	0.9563
321.6	31.09	0.836	B₁	0.9563
315.4	31.71	0	A₂	0.9563
274.5	36.43	0.3039	A₁	0.9563
249.4	40.09	0	A₂	0.9563
247.3	40.43	3.655	B₁	0.9563
244.9	40.84	0.3771	A₁	0.9563
189.5	52.78	0.0634	B₁	0.9563
171.5	58.31	0	A₂	0.9563
149.7	66.81	0.1574	B₂	0.9563
130.4	76.71	0	A₂	0.9563
117	85.46	0.3309	B₁	0.9563
75.56	132.3	0.9615	B₁	0.9563
67.88	147.3	0	A₂	0.9563
61.74	162	0.0378	A₁	0.9563
36.04	277.5	0.1201	B₁	0.9563
23.32	428.9	0	A₂	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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