NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3087	3.239	0	A	0.9595
3085	3.241	45.79	B₁	0.9595
3077	3.25	67.17	B₂	0.9595
3074	3.253	12.44	B₃	0.9595
3071	3.256	0	A	0.9595
3067	3.261	42.39	B₁	0.9595
3059	3.269	7.843	B₂	0.9595
3056	3.272	0.0096	B₃	0.9595
3052	3.277	0	A	0.9595
3051	3.278	9.141	B₁	0.9595
1584	6.313	10.72	B₁	0.9523
1581	6.326	0	A	0.9523
1563	6.396	0.1028	B₃	0.9523
1551	6.449	4.879	B₂	0.9523
1494	6.693	0	A	0.9523
1477	6.772	34.6	B₁	0.9523
1451	6.89	1.56	B₃	0.9523
1426	7.011	8.162	B₂	0.9523
1335	7.488	0.1099	B₃	0.9523
1329	7.527	2.098	B₂	0.9523
1287	7.77	0.0004	B₃	0.9523
1269	7.879	2.264	B₂	0.9523
1263	7.917	0	A	0.9523
1189	8.409	0	A	0.9523
1183	8.454	0.7795	B₁	0.9523
1171	8.539	0.062	B₂	0.9523
1171	8.543	0.0033	B₃	0.9523
1079	9.269	0.2941	B₃	0.9523
1070	9.347	5.503	B₂	0.9523
1040	9.611	1.512	B₁	0.9563
1027	9.741	0	A	0.9563
1013	9.867	5.337	B₁	0.9563
999.7	10	0	A	0.9563
994.3	10.06	0.0607	B₂	0.9563
993.6	10.06	0.2461	B₃	0.9563
982.3	10.18	0.671	B₁	0.9563
967.4	10.34	0	A	0.9563
966.2	10.35	0.7613	B₁	0.9563
926.8	10.79	1.058	B₂	0.9563
908.7	11	3.591	B₃	0.9563
844.8	11.84	0	A	0.9563
844.2	11.85	0.5628	B₁	0.9563
783.9	12.76	5.889	B₂	0.9563
743.4	13.45	65.57	B₃	0.9563
740.9	13.5	0	A	0.9563
705.4	14.18	60	B₃	0.9563
702.7	14.23	8.316	B₂	0.9563
635.4	15.74	0.0209	B₂	0.9563
623.1	16.05	0.0145	B₃	0.9563
620.7	16.11	6.61	B₁	0.9563
548.2	18.24	2.223	B₂	0.9563
492.2	20.32	5.958	B₃	0.9563
415.7	24.05	0	A	0.9563
408.9	24.45	0.269	B₁	0.9563
364.5	27.44	0.1836	B₃	0.9563
307.1	32.56	0	A	0.9563
265.1	37.72	0.0252	B₂	0.9563
124	80.67	0.0633	B₂	0.9563
92.99	107.5	0.6474	B₃	0.9563
66.95	149.4	0	A	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