NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3120	3.205	3.115	B_U	0.9597
3120	3.205	0	A_G	0.9597
3112	3.213	0	A_G	0.9597
3112	3.213	20.32	B_U	0.9597
3105	3.221	0.1561	B_U	0.9597
3104	3.221	0	A_G	0.9597
3095	3.231	8.255	B_U	0.9597
3095	3.231	0	A_G	0.9597
3088	3.238	0	A_G	0.9597
3088	3.238	3.732	B_U	0.9597
3082	3.245	3.595	B_U	0.9597
3082	3.245	0	A_G	0.9597
1597	6.263	0	A_G	0.9691
1566	6.385	426.1	B_U	0.9691
1560	6.411	0	A_G	0.9691
1550	6.454	223.8	B_U	0.9691
1534	6.517	337.3	B_U	0.9691
1534	6.521	0	A_G	0.9691
1496	6.686	0	A_G	0.9691
1492	6.704	574.7	B_U	0.9691
1466	6.821	52.21	B_U	0.9691
1431	6.99	20.57	B_U	0.9691
1427	7.008	0	A_G	0.9691
1398	7.152	0	A_G	0.9691
1382	7.235	0	A_G	0.9691
1369	7.307	339.8	B_U	0.9691
1353	7.39	0	A_G	0.9691
1297	7.71	0	A_G	0.9691
1291	7.746	101.2	B_U	0.9691
1286	7.775	10.98	B_U	0.9691
1274	7.849	0	A_G	0.9691
1256	7.963	54.12	B_U	0.9691
1229	8.137	0	A_G	0.9691
1210	8.263	234.9	B_U	0.9691
1180	8.475	39.72	B_U	0.9691
1179	8.483	0	A_G	0.9691
1121	8.917	0	A_G	0.9691
1120	8.929	135	B_U	0.9691
1112	8.995	0	A_G	0.9691
1083	9.235	65.3	B_U	0.9794
1047	9.549	0	A_G	0.9794
1046	9.56	95.56	B_U	0.9794
1020	9.803	0.4072	A_U	0.9794
1019	9.813	0	B_G	0.9794
1005	9.95	0	B_G	0.9794
1004	9.964	0	A_G	0.9794
1001	9.987	1.793	A_U	0.9794
980.1	10.2	1.966	A_U	0.9794
972.1	10.29	0	B_G	0.9794
901	11.1	0	B_G	0.9794
899.9	11.11	8.536	A_U	0.9794
869.5	11.5	48.07	B_U	0.9794
866.4	11.54	0	B_G	0.9794
857	11.67	0	A_G	0.9794
854.8	11.7	48.56	A_U	0.9794
840.5	11.9	61.42	B_U	0.9794
771.2	12.97	0	B_G	0.9794
767.4	13.03	66.11	A_U	0.9794
758.5	13.18	0	A_G	0.9794
751.6	13.3	0	B_G	0.9794
708.6	14.11	23.65	A_U	0.9794
670.4	14.92	7.477	B_U	0.9794
666	15.02	0	A_G	0.9794
659.2	15.17	0	B_G	0.9794
551.9	18.12	49.37	B_U	0.9794
541	18.48	0	A_G	0.9794
528	18.94	9.489	B_U	0.9794
519.8	19.24	7.122	A_U	0.9794
465.4	21.49	21.86	B_U	0.9794
461.7	21.66	0	A_G	0.9794
458.1	21.83	0	B_G	0.9794
420.5	23.78	2.021	A_U	0.9794
415.8	24.05	0	B_G	0.9794
391	25.58	4.035	A_U	0.9794
362.8	27.56	0	A_G	0.9794
349.2	28.64	0	B_G	0.9794
279.4	35.78	0	A_G	0.9794
278.4	35.91	6.157	A_U	0.9794
201.3	49.68	8.169	A_U	0.9794
178.7	55.95	0.198	B_U	0.9794
162.5	61.55	0	B_G	0.9794
110.6	90.44	0	B_G	0.9794
70.14	142.6	1.584	A_U	0.9794
9.472	1056	0.0067	A_U	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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