NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1937	5.163	0	A_1G	0.9097
1934	5.171	7.06	E_1U	0.9097
1934	5.171	7.058	E_1U	0.9097
1891	5.289	0	E_2G	0.9097
1891	5.289	0	E_2G	0.9097
1803	5.546	0	B_2U	0.9097
1523	6.567	0	A_2G	0.9523
1497	6.679	163.2	E_1U	0.9523
1497	6.679	163.2	E_1U	0.9523
1420	7.042	0	E_2G	0.9523
1420	7.042	0	E_2G	0.9523
1324	7.552	0	B_2U	0.9523
1323	7.559	0	E_2G	0.9523
1323	7.559	0	E_2G	0.9523
1205	8.302	5.363	E_1U	0.9523
1205	8.302	5.361	E_1U	0.9523
1196	8.358	0	B_2U	0.9523
1189	8.414	0	B_1U	0.9523
1065	9.393	0	B_1U	0.9523
1053	9.496	0	A_1G	0.9563
1050	9.525	0	E_2G	0.9563
1050	9.525	0	E_2G	0.9563
1001	9.993	58.42	E_1U	0.9563
1001	9.993	58.42	E_1U	0.9563
959.5	10.42	0	A_1G	0.9563
923.2	10.83	0	E_2G	0.9563
923.2	10.83	0	E_2G	0.9563
781.3	12.8	3.508	E_1U	0.9563
781.3	12.8	3.508	E_1U	0.9563
778.9	12.84	0	A_2G	0.9563
738.9	13.53	0	B_2G	0.9563
700.2	14.28	0	E_2U	0.9563
700.2	14.28	0	E_2U	0.9563
684.6	14.61	0	B_1U	0.9563
618.9	16.16	0	E_1G	0.9563
618.9	16.16	0	E_1G	0.9563
611	16.37	0.4647	A_2U	0.9563
580.4	17.23	0	E_2G	0.9563
580.4	17.23	0	E_2G	0.9563
504.7	19.81	143	E_1U	0.9563
504.7	19.81	143	E_1U	0.9563
498.1	20.08	0	B_2G	0.9563
486.3	20.56	0	E_2U	0.9563
486.3	20.56	0	E_2U	0.9563
485	20.62	0	E_2G	0.9563
485	20.62	0	E_2G	0.9563
480.8	20.8	0	A_1U	0.9563
478.2	20.91	0	A_1G	0.9563
467.5	21.39	0	A_2G	0.9563
454.3	22.01	0	B_1U	0.9563
447.7	22.34	0	E_1G	0.9563
447.7	22.34	0	E_1G	0.9563
446.4	22.4	0	B_2U	0.9563
423.6	23.61	0.7489	E_1U	0.9563
423.6	23.61	0.7489	E_1U	0.9563
344.7	29.01	0	E_1G	0.9563
344.7	29.01	0	E_1G	0.9563
340.7	29.35	0	E_2G	0.9563
340.7	29.35	0	E_2G	0.9563
323.7	30.89	0	E_2U	0.9563
323.7	30.89	0	E_2U	0.9563
227.8	43.89	0	B_2G	0.9563
156.6	63.85	0	B_1G	0.9563
151.6	65.96	0.1695	A_2U	0.9563
76.21	131.2	0	E_2U	0.9563
76.21	131.2	0	E_2U	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq int=grid=ultrafine guess=check geom=check
# io (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:

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