NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3111	3.214	0.0228	A₁	0.9595
3111	3.214	6.097	B₂	0.9595
3101	3.224	0.3069	A₁	0.9595
3101	3.225	0.0499	B₂	0.9595
3092	3.234	0.9454	A₁	0.9595
3092	3.234	0.4563	B₂	0.9595
3080	3.246	0.1019	A₁	0.9595
3080	3.247	0.7218	B₂	0.9595
3072	3.255	0.0251	A₁	0.9595
1550	6.451	56.79	A₁	0.9523
1517	6.593	0.7751	B₂	0.9523
1514	6.607	0.0709	A₁	0.9523
1507	6.634	65.95	B₂	0.9523
1485	6.736	0.2015	B₂	0.9523
1470	6.805	0.0271	A₁	0.9523
1444	6.925	21.39	A₁	0.9523
1413	7.076	169.1	B₂	0.9523
1394	7.176	79.02	B₂	0.9523
1381	7.241	63.44	B₂	0.9523
1336	7.484	0.3687	A₁	0.9523
1310	7.635	289.8	B₂	0.9523
1286	7.775	0.5195	A₁	0.9523
1248	8.01	8.72	A₁	0.9523
1233	8.112	28.33	B₂	0.9523
1228	8.145	6.487	A₁	0.9523
1189	8.41	50.74	B₂	0.9523
1185	8.437	0.1217	A₁	0.9523
1174	8.519	2.357	B₂	0.9523
1123	8.902	0.7209	A₁	0.9523
1087	9.202	0	B₂	0.9523
1020	9.802	0.0931	B₁	0.9563
1019	9.816	0	A₂	0.9563
1018	9.823	0.2731	A₁	0.9563
1017	9.833	2.067	B₂	0.9563
979.4	10.21	3.946	B₁	0.9563
976.3	10.24	0	A₂	0.9563
922.3	10.84	12.79	B₁	0.9563
919.4	10.88	1.836	B₂	0.9563
888.7	11.25	0.2196	A₁	0.9563
884.5	11.31	0	A₂	0.9563
869	11.51	10.15	B₁	0.9563
816.3	12.25	14.95	B₂	0.9563
759.9	13.16	0	A₂	0.9563
758.9	13.18	102.9	B₁	0.9563
741.3	13.49	7.177	B₁	0.9563
738.5	13.54	0.2713	A₁	0.9563
713.4	14.02	0	A₂	0.9563
653.6	15.3	0.0648	A₁	0.9563
617.7	16.19	0.5443	A₁	0.9563
602.1	16.61	0.7944	B₂	0.9563
566.7	17.64	0.5594	B₁	0.9563
521.3	19.18	1.041	B₂	0.9563
474.7	21.07	0	A₂	0.9563
468.7	21.34	23.31	B₁	0.9563
439.6	22.75	0	A₂	0.9563
385.6	25.94	0.0098	A₁	0.9563
378.1	26.45	0.8032	B₁	0.9563
370.4	27	0.0438	B₂	0.9563
274.9	36.38	0.8103	B₁	0.9563
225.9	44.26	0.8702	A₁	0.9563
214.7	46.59	0	A₂	0.9563
114.2	87.56	0	A₂	0.9563
84.89	117.8	2.604	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:

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