NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3093	3.233	41.3	A₁	0.9595
3093	3.234	33.26	B₂	0.9595
3080	3.247	1.39	A₁	0.9595
3080	3.247	81.66	B₂	0.9595
3079	3.248	39.31	A₁	0.9595
3071	3.256	6.675	A₁	0.9595
3070	3.257	24.82	B₂	0.9595
3069	3.259	1.305	B₂	0.9595
3069	3.259	73.9	A₁	0.9595
3067	3.26	13.88	A₁	0.9595
3063	3.265	7.956	B₂	0.9595
3060	3.268	17.69	A₁	0.9595
3060	3.268	2.888	B₂	0.9595
3051	3.278	4.076	A₁	0.9595
3051	3.278	4.464	B₂	0.9595
3047	3.282	0.0453	B₂	0.9595
3047	3.282	0.7973	A₁	0.9595
3047	3.282	0.0099	B₂	0.9595
1601	6.245	2.305	A₁	0.9523
1600	6.248	0.2586	B₂	0.9523
1597	6.261	0.0283	B₂	0.9523
1594	6.275	0.5208	A₁	0.9523
1591	6.284	2.486	A₁	0.9523
1585	6.309	0.0673	B₂	0.9523
1573	6.356	1.096	A₁	0.9523
1535	6.516	0.4657	B₂	0.9523
1534	6.519	1.434	A₁	0.9523
1501	6.663	12	B₂	0.9523
1494	6.693	17.97	B₂	0.9523
1487	6.725	1.421	A₁	0.9523
1460	6.849	0.4191	A₁	0.9523
1450	6.895	16.77	B₂	0.9523
1442	6.932	40.91	B₂	0.9523
1428	7.003	0.0202	A₁	0.9523
1424	7.02	4.683	A₁	0.9523
1420	7.043	0.0049	B₂	0.9523
1409	7.096	0.0794	B₂	0.9523
1406	7.112	0.6507	A₁	0.9523
1364	7.33	0.0102	B₂	0.9523
1363	7.336	0.3396	A₁	0.9523
1334	7.496	1.12	B₂	0.9523
1328	7.532	2.974	A₁	0.9523
1320	7.577	11.92	A₁	0.9523
1318	7.586	0.2011	B₂	0.9523
1295	7.724	1.057	A₁	0.9523
1290	7.754	0.5886	B₂	0.9523
1287	7.768	1.227	A₁	0.9523
1284	7.786	0.0178	B₂	0.9523
1269	7.882	1.272	A₁	0.9523
1241	8.061	0.0484	B₂	0.9523
1219	8.201	0.1824	A₁	0.9523
1216	8.222	5.888	B₂	0.9523
1209	8.274	0.0261	B₂	0.9523
1208	8.281	12.21	A₁	0.9523
1193	8.381	2.699	A₁	0.9523
1193	8.383	3.994	B₂	0.9523
1181	8.471	1.489	A₁	0.9523
1172	8.533	0.9574	B₂	0.9523
1169	8.556	0.1384	A₁	0.9523
1152	8.682	0.2698	B₂	0.9523
1150	8.696	0.861	A₁	0.9523
1121	8.92	0.9728	A₁	0.9523
1105	9.054	0.5717	B₂	0.9523
1093	9.146	0.6755	A₁	0.9523
1043	9.592	2.707	B₂	0.9563
1034	9.672	0.8956	A₁	0.9563
1026	9.749	5.089	B₂	0.9563
985.5	10.15	0.0153	B₁	0.9563
985.5	10.15	0	A₂	0.9563
973.3	10.27	0	A₂	0.9563
971.5	10.29	0.0049	B₁	0.9563
970.8	10.3	0	A₂	0.9563
967.1	10.34	0.009	A₁	0.9563
942.8	10.61	9.072	B₁	0.9563
942.5	10.61	0	A₂	0.9563
903.5	11.07	0.7768	B₂	0.9563
895	11.17	2.006	B₁	0.9563
889.3	11.24	107	B₁	0.9563
886.9	11.27	0	A₂	0.9563
880.1	11.36	3.389	B₂	0.9563
875.1	11.43	0	A₂	0.9563
873.3	11.45	0.0366	A₁	0.9563
866.6	11.54	0.2484	B₁	0.9563
866.2	11.54	0	A₂	0.9563
835.5	11.97	14.45	B₂	0.9563
808.6	12.37	43.45	B₁	0.9563
807.1	12.39	0	A₂	0.9563
797.1	12.55	33.15	B₁	0.9563
777.8	12.86	0	A₂	0.9563
772.8	12.94	0.1405	B₁	0.9563
765.7	13.06	0	A₂	0.9563
763.9	13.09	0.0429	A₁	0.9563
757.3	13.2	2.553	B₂	0.9563
746.1	13.4	0.0783	A₁	0.9563
743.9	13.44	57.82	B₁	0.9563
741.6	13.48	0	A₂	0.9563
725.7	13.78	0.049	A₁	0.9563
722.6	13.84	1.619	B₂	0.9563
707.9	14.13	1.837	B₁	0.9563
684.8	14.6	0	A₂	0.9563
665.2	15.03	18.3	B₂	0.9563
651.6	15.35	0.1981	A₁	0.9563
636	15.72	4.931	B₂	0.9563
629.3	15.89	6.791	B₁	0.9563
573.8	17.43	0	A₂	0.9563
562.8	17.77	0.0336	A₁	0.9563
546.4	18.3	10.88	B₁	0.9563
539.5	18.54	0.1523	B₂	0.9563
537.5	18.6	0	A₂	0.9563
521	19.19	2.446	B₁	0.9563
517.8	19.31	1.389	A₁	0.9563
513.3	19.48	0	A₂	0.9563
512.5	19.51	0.3234	B₂	0.9563
490.1	20.4	0.0934	A₁	0.9563
455.2	21.97	0.0007	A₁	0.9563
446.5	22.4	4.133	B₂	0.9563
434.5	23.02	0	A₂	0.9563
429.7	23.27	11.68	B₁	0.9563
409.8	24.4	0.0002	B₁	0.9563
385.7	25.93	5.538	B₂	0.9563
383.1	26.1	0	A₂	0.9563
350.7	28.51	0	A₂	0.9563
346.7	28.84	0.2553	B₂	0.9563
327.3	30.56	0.2106	A₁	0.9563
301.6	33.15	0.0679	B₁	0.9563
263.9	37.89	0.9145	B₁	0.9563
242.2	41.28	0	A₂	0.9563
182.9	54.69	3.622	B₁	0.9563
182.6	54.77	0	A₂	0.9563
169.9	58.85	0.1522	B₂	0.9563
166	60.25	0.0456	A₁	0.9563
128	78.13	0.1551	B₁	0.9563
125.9	79.44	0	A₂	0.9563
76.4	130.9	0.1387	B₁	0.9563
74	135.1	0.0919	A₁	0.9563
66.51	150.4	0	A₂	0.9563
30.8	324.7	0	A₂	0.9563
22.34	447.6	0.1156	B₁	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