NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3114	3.211	22.73	A	0.9595
3112	3.213	2.316	A	0.9595
3101	3.225	3.263	A	0.9595
3098	3.228	16.24	A	0.9595
3095	3.232	1.066	A	0.9595
3091	3.236	6.658	A	0.9595
1598	6.258	8.227	A	0.9523
1553	6.441	55.33	A	0.9523
1499	6.671	671.5	A	0.9523
1470	6.804	179.1	A	0.9523
1462	6.839	211.4	A	0.9523
1424	7.023	4.311	A	0.9523
1361	7.35	10.78	A	0.9523
1332	7.507	17.99	A	0.9523
1315	7.605	245.2	A	0.9523
1234	8.103	73.24	A	0.9523
1226	8.158	49.99	A	0.9523
1172	8.534	48.25	A	0.9523
1139	8.781	223.8	A	0.9523
1119	8.935	319.2	A	0.9523
1061	9.425	135	A	0.9523
1034	9.668	10.52	A	0.9563
1030	9.709	97.73	A	0.9563
1012	9.882	2.257	A	0.9563
985.8	10.14	17.5	A	0.9563
975.9	10.25	8.511	A	0.9563
887.1	11.27	125.3	A	0.9563
884	11.31	520.7	A	0.9563
849.7	11.77	75.55	A	0.9563
768.8	13.01	43.09	A	0.9563
764.8	13.08	59.47	A	0.9563
745.8	13.41	17.75	A	0.9563
690.4	14.49	347.3	A	0.9563
675.1	14.81	67.23	A	0.9563
593.4	16.85	47.14	A	0.9563
563.8	17.74	10.27	A	0.9563
526.7	18.99	50.78	A	0.9563
491.6	20.34	141.4	A	0.9563
452.2	22.11	2.729	A	0.9563
420.8	23.76	28.63	A	0.9563
391.7	25.53	13.75	A	0.9563
346.2	28.89	3.191	A	0.9563
326.8	30.6	127.8	A	0.9563
268.1	37.3	18.87	A	0.9563
176.5	56.65	5.454	A	0.9563
145.2	68.86	261.4	A	0.9563
105.3	94.95	181	A	0.9563
82.75	120.9	15.49	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