NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3126	3.199	26.03	A₁	0.9595
3103	3.223	1.883	B₂	0.9595
3079	3.248	15.11	A₁	0.9595
3078	3.249	69.45	B₂	0.9595
3063	3.265	37.18	A₁	0.9595
3062	3.265	4.62	B₂	0.9595
3052	3.276	0.0826	A₁	0.9595
3052	3.277	0.4083	B₂	0.9595
1598	6.259	2.501	B₂	0.9523
1590	6.288	0.0788	A₁	0.9523
1578	6.336	0.0249	A₁	0.9523
1483	6.744	10.14	A₁	0.9523
1467	6.818	6.638	B₂	0.9523
1438	6.953	22.35	B₂	0.9523
1416	7.063	23.47	A₁	0.9523
1409	7.098	15.01	A₁	0.9523
1377	7.261	5.019	B₂	0.9523
1344	7.443	2.025	A₁	0.9523
1297	7.712	1.096	B₂	0.9523
1240	8.067	0.3952	A₁	0.9523
1218	8.213	4.135	B₂	0.9523
1194	8.378	2.112	B₂	0.9523
1182	8.461	4.055	A₁	0.9523
1159	8.625	5.353	B₂	0.9523
1086	9.209	12.27	A₁	0.9523
1086	9.209	2.065	B₂	0.9523
1029	9.718	2.672	A₁	0.9563
1009	9.913	0.0054	B₂	0.9563
995.8	10.04	2.649	A₁	0.9563
977.3	10.23	1.853	B₁	0.9563
968.8	10.32	0	A₂	0.9563
924.3	10.82	0	A₂	0.9563
917	10.9	2.428	B₁	0.9563
902.3	11.08	0	A₂	0.9563
864.6	11.57	3.277	B₂	0.9563
833.1	12	65.71	B₁	0.9563
802.3	12.46	0.4075	A₁	0.9563
771.6	12.96	27.1	B₁	0.9563
755.3	13.24	0	A₂	0.9563
728.9	13.72	42.35	B₁	0.9563
687.1	14.55	0.0167	B₂	0.9563
661.2	15.12	0	A₂	0.9563
644.9	15.51	0.5709	A₁	0.9563
599.4	16.68	0.0785	B₁	0.9563
573.3	17.44	0	A₂	0.9563
552.5	18.1	3.019	A₁	0.9563
511.5	19.55	1.566	B₂	0.9563
459.7	21.75	1.149	B₂	0.9563
454.9	21.98	0.0096	B₁	0.9563
414	24.15	1.514	A₁	0.9563
367.3	27.23	0	A₂	0.9563
225.4	44.36	3.437	B₁	0.9563
210	47.61	0	A₂	0.9563
158.6	63.05	5.203	B₁	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