NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3116	3.209	0	A_G	0.9595
3116	3.209	10.86	B_U	0.9595
3115	3.21	6.754	B_U	0.9595
3115	3.211	0	A_G	0.9595
3095	3.231	7.317	B_U	0.9595
3095	3.231	0	A_G	0.9595
3085	3.241	0	A_G	0.9595
3085	3.241	3.819	B_U	0.9595
3079	3.247	0	A_G	0.9595
3079	3.248	3.206	B_U	0.9595
1561	6.406	0	A_G	0.9523
1539	6.497	209.8	B_U	0.9523
1529	6.542	0	A_G	0.9523
1513	6.609	324.8	B_U	0.9523
1498	6.674	0	A_G	0.9523
1476	6.776	38.5	B_U	0.9523
1465	6.826	0	A_G	0.9523
1450	6.898	432.1	B_U	0.9523
1426	7.012	4.695	B_U	0.9523
1415	7.066	0	A_G	0.9523
1399	7.149	0	A_G	0.9523
1368	7.311	56.03	B_U	0.9523
1362	7.344	0	A_G	0.9523
1327	7.533	0	A_G	0.9523
1302	7.681	30.97	B_U	0.9523
1287	7.772	177.1	B_U	0.9523
1280	7.813	0	A_G	0.9523
1238	8.078	266.8	B_U	0.9523
1223	8.177	30.91	B_U	0.9523
1223	8.178	0	A_G	0.9523
1215	8.228	0	A_G	0.9523
1200	8.331	7.076	B_U	0.9523
1135	8.814	83.39	B_U	0.9523
1127	8.871	0	A_G	0.9523
1117	8.955	0	A_G	0.9523
1065	9.394	31.35	B_U	0.9523
1051	9.517	0	A_G	0.9563
1041	9.602	15.11	B_U	0.9563
1030	9.711	0	A_G	0.9563
1016	9.841	0.0083	A_U	0.9563
1014	9.86	0	B_G	0.9563
1005	9.95	0	B_G	0.9563
996.3	10.04	1.038	A_U	0.9563
964.3	10.37	4.164	A_U	0.9563
961.3	10.4	0	B_G	0.9563
898.3	11.13	18.04	B_U	0.9563
881.5	11.34	50.35	A_U	0.9563
873.6	11.45	0	B_G	0.9563
872.2	11.46	0	A_G	0.9563
850.1	11.76	0	B_G	0.9563
847.5	11.8	24.83	B_U	0.9563
789.8	12.66	14.15	A_U	0.9563
778.8	12.84	83.52	A_U	0.9563
777	12.87	0	B_G	0.9563
776.4	12.88	0	A_G	0.9563
691	14.47	0	B_G	0.9563
671.7	14.89	0	A_G	0.9563
671.1	14.9	4.174	B_U	0.9563
580.6	17.22	13.51	B_U	0.9563
566.6	17.65	0	A_G	0.9563
550.7	18.16	4.518	A_U	0.9563
538.7	18.56	11.55	B_U	0.9563
486.8	20.54	21.65	B_U	0.9563
469.9	21.28	0	A_G	0.9563
465.3	21.49	0	B_G	0.9563
462	21.64	2.687	A_U	0.9563
459.2	21.78	0	B_G	0.9563
425	23.53	0.1444	A_U	0.9563
389	25.7	0	B_G	0.9563
380.1	26.31	0	A_G	0.9563
286.8	34.87	1.257	A_U	0.9563
281.7	35.5	0	A_G	0.9563
231.9	43.12	13.2	A_U	0.9563
180.2	55.48	0	B_G	0.9563
169.3	59.08	2.237	B_U	0.9563
150.8	66.3	0	B_G	0.9563
87.79	113.9	7.811	A_U	0.9563
59.48	168.1	0.44	A_U	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G scfcyc=256 freq
# guess=check geom=check

You are kindly asked to consider the following references for citation when using the database:

Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "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
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "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
Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS