NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3112	3.214	0.4206	A₁	0.9595
3112	3.214	3.653	B₂	0.9595
3100	3.226	0.1032	A₁	0.9595
3100	3.226	0.0431	B₂	0.9595
3090	3.237	1.354	A₁	0.9595
3089	3.237	0.2209	B₂	0.9595
3083	3.243	0.0179	A₁	0.9595
3083	3.244	0.8279	B₂	0.9595
3071	3.257	0.004	A₁	0.9595
2086	4.794	12.92	A₁	0.9097
1553	6.44	67.82	A₁	0.9523
1533	6.522	0.8764	A₁	0.9523
1517	6.59	17.95	B₂	0.9523
1511	6.62	63.18	B₂	0.9523
1486	6.729	2.121	A₁	0.9523
1480	6.758	29.14	B₂	0.9523
1443	6.929	21.62	A₁	0.9523
1426	7.012	15.01	B₂	0.9523
1400	7.142	16.41	B₂	0.9523
1364	7.333	10.62	A₁	0.9523
1339	7.469	1.864	B₂	0.9523
1328	7.533	563.9	B₂	0.9523
1308	7.646	32.51	A₁	0.9523
1287	7.768	1.636	A₁	0.9523
1253	7.98	0.1683	A₁	0.9523
1250	7.998	36.81	B₂	0.9523
1192	8.386	66.73	B₂	0.9523
1189	8.409	0.2817	A₁	0.9523
1177	8.494	3.149	B₂	0.9523
1145	8.73	0.1826	A₁	0.9523
1091	9.166	2.627	B₂	0.9523
1031	9.695	2.702	B₂	0.9563
1028	9.725	0.6276	A₁	0.9563
1025	9.759	0.0395	A₁	0.9563
1022	9.781	0.0273	B₁	0.9563
1021	9.793	0	A₂	0.9563
985.2	10.15	4.806	B₁	0.9563
980.3	10.2	0	A₂	0.9563
936	10.68	10.53	B₁	0.9563
930.1	10.75	3.34	B₂	0.9563
889.1	11.25	0	A₂	0.9563
877.8	11.39	10.49	B₁	0.9563
857.4	11.66	15.47	B₂	0.9563
849.7	11.77	0.4624	A₁	0.9563
789.9	12.66	25.93	B₁	0.9563
762.9	13.11	0	A₂	0.9563
753	13.28	69.44	B₁	0.9563
718	13.93	0	A₂	0.9563
683.5	14.63	0.0337	A₁	0.9563
644.4	15.52	16.65	B₁	0.9563
644.3	15.52	0.0004	A₁	0.9563
622.8	16.06	1.728	B₂	0.9563
586.1	17.06	0.6193	B₂	0.9563
531.6	18.81	4.414	B₁	0.9563
476.1	21	0	A₂	0.9563
454.9	21.98	0.4753	A₁	0.9563
451.4	22.15	0.0227	B₂	0.9563
449.1	22.27	0	A₂	0.9563
416.4	24.02	17.01	B₁	0.9563
383.2	26.1	0.0229	B₂	0.9563
381.4	26.22	0.0144	A₁	0.9563
357.9	27.94	2.447	B₁	0.9563
269.8	37.07	0.0188	B₁	0.9563
225.5	44.34	1.033	A₁	0.9563
218.3	45.82	0	A₂	0.9563
128.2	78	4.625	B₂	0.9563
113.6	88.01	0	A₂	0.9563
106.5	93.92	0	B₁	0.9563
72.04	138.8	2.946	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=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