NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3142	3.183	1.405	A₁	0.9595
3128	3.197	3.91	B₂	0.9595
3108	3.218	0.4272	A₁	0.9595
3108	3.218	1.111	B₂	0.9595
3094	3.232	0.0233	A₁	0.9595
3094	3.232	0.0392	B₂	0.9595
3085	3.241	0.046	A₁	0.9595
3085	3.242	0.0015	B₂	0.9595
1577	6.343	14.49	B₂	0.9523
1552	6.443	105.2	A₁	0.9523
1529	6.542	11.19	A₁	0.9523
1474	6.785	7.467	B₂	0.9523
1437	6.959	12.28	A₁	0.9523
1401	7.137	0.5231	B₂	0.9523
1392	7.185	39.22	A₁	0.9523
1346	7.432	9.504	A₁	0.9523
1326	7.543	6.284	B₂	0.9523
1295	7.721	3.681	B₂	0.9523
1290	7.751	35.47	A₁	0.9523
1243	8.042	54.42	A₁	0.9523
1224	8.168	30.47	B₂	0.9523
1206	8.294	0.7077	A₁	0.9523
1184	8.447	35.12	B₂	0.9523
1111	9.003	0.2219	B₂	0.9523
1086	9.208	185.1	B₂	0.9523
1059	9.444	28.04	A₁	0.9523
1043	9.592	0.8692	A₁	0.9563
1014	9.858	5.976	A₁	0.9563
1014	9.858	0.1895	B₁	0.9563
1010	9.897	72.65	B₂	0.9563
1008	9.919	0	A₂	0.9563
957.4	10.44	0.2399	B₁	0.9563
947.1	10.56	0	A₂	0.9563
913.7	10.95	0	A₂	0.9563
849.4	11.77	91.48	B₁	0.9563
847.3	11.8	22.52	B₂	0.9563
785.6	12.73	0.4379	B₁	0.9563
775.3	12.9	2.892	A₁	0.9563
771.7	12.96	0	A₂	0.9563
743.7	13.45	47.12	B₁	0.9563
692.6	14.44	1.838	B₂	0.9563
653.7	15.3	0.0156	A₁	0.9563
612.3	16.33	0	A₂	0.9563
540.6	18.5	3.363	A₁	0.9563
532.4	18.78	0.8878	B₁	0.9563
504.5	19.82	0	A₂	0.9563
483	20.71	0.0077	B₂	0.9563
448.8	22.28	1.154	B₁	0.9563
437.7	22.85	50.19	B₂	0.9563
411.9	24.28	0.0223	A₁	0.9563
352.6	28.36	0	A₂	0.9563
199.1	50.21	9.538	B₁	0.9563
195.3	51.21	0	A₂	0.9563
167.7	59.62	8.713	B₁	0.9563

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=1) guess=check geom=check

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "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
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "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