NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3108	3.218	1.341	A	0.9595
3097	3.229	3.973	A	0.9595
3091	3.235	0.3338	A	0.9595
3087	3.239	4.896	A	0.9595
3010	3.323	7.767	A	0.9595
3006	3.327	8.039	A	0.9595
2931	3.412	1.647	A	0.9595
2924	3.421	18.36	A	0.9595
1573	6.359	43.64	A	0.9523
1556	6.425	22.18	A	0.9523
1511	6.617	44.79	A	0.9523
1499	6.673	3.78	A	0.9523
1458	6.859	2.39	A	0.9523
1418	7.051	0.506	A	0.9523
1416	7.063	7.941	A	0.9523
1408	7.104	34.69	A	0.9523
1330	7.517	0.4942	A	0.9523
1313	7.618	115.7	A	0.9523
1290	7.75	23.26	A	0.9523
1253	7.983	19.51	A	0.9523
1251	7.991	114.5	A	0.9523
1182	8.461	0.4241	A	0.9523
1154	8.664	73.02	A	0.9523
1148	8.707	2.936	A	0.9523
1141	8.767	175.5	A	0.9523
1073	9.316	16.23	A	0.9523
1055	9.477	1.008	A	0.9563
1029	9.714	18.61	A	0.9563
1025	9.752	1.95	A	0.9563
979.7	10.21	5.354	A	0.9563
964.8	10.36	2.018	A	0.9563
900.8	11.1	436.8	A	0.9563
899	11.12	32.17	A	0.9563
872.8	11.46	41.21	A	0.9563
805	12.42	31.96	A	0.9563
778.6	12.84	76.95	A	0.9563
753.6	13.27	21.76	A	0.9563
712.9	14.03	3.922	A	0.9563
665.9	15.02	0.0089	A	0.9563
660.6	15.14	78.75	A	0.9563
535	18.69	1.415	A	0.9563
520.3	19.22	53.22	A	0.9563
517.7	19.31	11.78	A	0.9563
501.6	19.94	107.1	A	0.9563
442.1	22.62	0.8712	A	0.9563
433.2	23.08	34.83	A	0.9563
393.9	25.39	2.852	A	0.9563
387.4	25.82	15.33	A	0.9563
346	28.9	6.569	A	0.9563
264.8	37.76	0.2744	A	0.9563
179.7	55.65	0.5874	A	0.9563
128.9	77.56	1.544	A	0.9563
116.1	86.11	0.001	A	0.9563
28.81	347.1	11.29	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