NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3564	2.806	44.04	B₂	0.9595
3461	2.889	155.3	A₁	0.9595
3108	3.217	0	A₁	0.9595
3108	3.218	9.368	B₂	0.9595
3095	3.231	7.781	A₁	0.9595
3095	3.231	0.0294	B₂	0.9595
3082	3.245	0.1528	A₁	0.9595
3081	3.246	0.556	B₂	0.9595
3076	3.251	0.1028	A₁	0.9595
3072	3.255	9.424	A₁	0.9595
3072	3.256	0.6797	B₂	0.9595
1660	6.025	269.6	A₁	0.9523
1571	6.366	40.62	A₁	0.9523
1549	6.455	1.155	B₂	0.9523
1534	6.52	8.709	A₁	0.9523
1525	6.559	9.24	B₂	0.9523
1498	6.675	8.372	B₂	0.9523
1486	6.73	10.84	A₁	0.9523
1452	6.887	53.75	A₁	0.9523
1442	6.935	23.45	B₂	0.9523
1422	7.035	106.2	A₁	0.9523
1403	7.13	8.761	B₂	0.9523
1352	7.395	98.44	B₂	0.9523
1339	7.466	9.931	A₁	0.9523
1326	7.539	170.8	B₂	0.9523
1290	7.754	1.491	A₁	0.9523
1258	7.95	0.1465	A₁	0.9523
1253	7.98	0.044	B₂	0.9523
1203	8.315	22.82	B₂	0.9523
1193	8.384	1.329	A₁	0.9523
1182	8.458	3.037	B₂	0.9523
1166	8.576	7.326	A₁	0.9523
1113	8.987	10.12	B₂	0.9523
1110	9.012	0.2888	A₁	0.9523
1100	9.094	3.961	B₂	0.9523
1033	9.68	0.9222	A₁	0.9563
1028	9.728	1.347	B₂	0.9563
1013	9.873	0.1162	B₁	0.9563
1012	9.885	0	A₂	0.9563
964.3	10.37	4.807	B₁	0.9563
960.9	10.41	0	A₂	0.9563
900	11.11	0.7485	B₂	0.9563
896.5	11.15	15.72	B₁	0.9563
866.8	11.54	1.524	A₁	0.9563
864.7	11.57	0	A₂	0.9563
845.4	11.83	18.59	B₁	0.9563
819.9	12.2	0.3811	B₂	0.9563
787.5	12.7	0.335	B₁	0.9563
752.6	13.29	0	A₂	0.9563
740.7	13.5	183.3	B₁	0.9563
726.1	13.77	0	A₂	0.9563
694.9	14.39	0.0077	A₁	0.9563
676.6	14.78	213.3	B₁	0.9563
646.6	15.46	0.2061	A₁	0.9563
613.7	16.29	0.5127	B₂	0.9563
612.3	16.33	33.25	B₁	0.9563
564.6	17.71	1.282	B₂	0.9563
524.8	19.06	0.0037	A₁	0.9563
516.9	19.34	0	A₂	0.9563
515.4	19.4	0.4096	B₁	0.9563
481.3	20.78	0	A₂	0.9563
415.3	24.08	0.1721	B₂	0.9563
393.7	25.4	6.183	B₁	0.9563
379.3	26.37	0.8746	A₁	0.9563
367.4	27.22	0	A₂	0.9563
349.8	28.59	0.1049	B₂	0.9563
302.4	33.07	5.408	B₁	0.9563
242.1	41.3	0.0205	A₁	0.9563
220.3	45.38	0	A₂	0.9563
123.8	80.77	9.065	B₁	0.9563
97.54	102.5	0	A₂	0.9563
39.31	254.4	1.228	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=

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