NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3124	3.201	11.48	B_U	0.9595
3124	3.201	0	A_G	0.9595
3111	3.215	24.1	B_U	0.9595
3111	3.215	0	A_G	0.9595
3104	3.222	0	A_G	0.9595
3103	3.222	5.199	B_U	0.9595
3089	3.237	1.651	B_U	0.9595
3089	3.237	0	A_G	0.9595
3081	3.246	0	A_G	0.9595
3080	3.247	5.899	B_U	0.9595
3077	3.25	0	A_G	0.9595
3077	3.25	0.4609	B_U	0.9595
1567	6.381	0	A_G	0.9523
1550	6.453	129.2	B_U	0.9523
1540	6.495	0	A_G	0.9523
1528	6.543	422.6	B_U	0.9523
1521	6.573	0	A_G	0.9523
1498	6.673	225.7	B_U	0.9523
1485	6.736	146.7	B_U	0.9523
1477	6.772	0	A_G	0.9523
1435	6.967	50.13	B_U	0.9523
1427	7.005	0	A_G	0.9523
1419	7.048	70.07	B_U	0.9523
1417	7.055	0	A_G	0.9523
1350	7.407	0	A_G	0.9523
1335	7.489	0	A_G	0.9523
1324	7.555	492.2	B_U	0.9523
1310	7.636	0	A_G	0.9523
1295	7.723	17.05	B_U	0.9523
1260	7.939	32.81	B_U	0.9523
1259	7.94	0	A_G	0.9523
1247	8.018	18.55	B_U	0.9523
1227	8.148	0	A_G	0.9523
1217	8.215	375.5	B_U	0.9523
1184	8.448	0	A_G	0.9523
1180	8.473	12.66	B_U	0.9523
1146	8.723	0	A_G	0.9523
1140	8.776	71.12	B_U	0.9523
1124	8.897	0	A_G	0.9523
1080	9.258	12.93	B_U	0.9523
1046	9.564	0	A_G	0.9563
1037	9.639	29.34	B_U	0.9563
1013	9.875	0.0191	A_U	0.9563
1012	9.884	0	B_G	0.9563
1010	9.905	0	A_G	0.9563
985.4	10.15	0	B_G	0.9563
977.8	10.23	0.2071	A_U	0.9563
965.6	10.36	3.4	A_U	0.9563
957.6	10.44	0	B_G	0.9563
884.7	11.3	0	B_G	0.9563
881.7	11.34	10.17	A_U	0.9563
875.8	11.42	14.89	B_U	0.9563
865.8	11.55	0	A_G	0.9563
847.4	11.8	12.29	B_U	0.9563
837.7	11.94	0	B_G	0.9563
833.5	12	64.75	A_U	0.9563
768.7	13.01	0	B_G	0.9563
766.5	13.05	0	A_G	0.9563
758.8	13.18	95.1	A_U	0.9563
751.1	13.31	0	B_G	0.9563
725.7	13.78	10.72	A_U	0.9563
677.9	14.75	6.411	B_U	0.9563
673.9	14.84	0	A_G	0.9563
673.5	14.85	0	B_G	0.9563
563.9	17.73	19.86	B_U	0.9563
552.1	18.11	0	A_G	0.9563
541.7	18.46	0.7017	A_U	0.9563
534.8	18.7	7.35	B_U	0.9563
511	19.57	8.542	A_U	0.9563
491.7	20.34	0	B_G	0.9563
473.5	21.12	11.38	B_U	0.9563
471.2	21.22	0	A_G	0.9563
449.9	22.23	0	B_G	0.9563
412.8	24.23	6.809	A_U	0.9563
371.4	26.93	0	A_G	0.9563
368.8	27.12	0	B_G	0.9563
287.4	34.8	1.692	A_U	0.9563
282	35.46	0	A_G	0.9563
219.3	45.59	7.859	A_U	0.9563
183.6	54.45	0.1049	B_U	0.9563
166.5	60.05	0	B_G	0.9563
127.3	78.54	0	B_G	0.9563
71.58	139.7	0.8354	A_U	0.9563
42.27	236.6	0.0796	A_U	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G guess=check scfcyc=128 freq
# geom=(check,nodistanc ,noangle,nodihedral)

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