NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3105	3.221	0	A_G	0.9597
3104	3.221	96.3	B_2U	0.9597
3096	3.23	42.1	B_1U	0.9597
3096	3.23	0	B_3G	0.9597
3081	3.246	0	A_G	0.9597
3080	3.247	44.9	B_1U	0.9597
3078	3.248	0.421	B_2U	0.9597
3077	3.249	0	B_3G	0.9597
1599	6.253	0	A_G	0.9691
1568	6.377	45.3	B_2U	0.9691
1469	6.807	0	A_G	0.9691
1465	6.826	241	B_2U	0.9691
1449	6.901	136	B_1U	0.9691
1420	7.041	0	B_3G	0.9691
1397	7.159	102	B_1U	0.9691
1374	7.277	0	A_G	0.9691
1363	7.335	0	B_3G	0.9691
1280	7.814	8.2	B_1U	0.9691
1225	8.164	227	B_2U	0.9691
1213	8.245	0	B_3G	0.9691
1187	8.427	0	A_G	0.9691
1179	8.481	21.7	B_2U	0.9691
1061	9.429	69.3	B_1U	0.9794
1041	9.604	0	A_G	0.9794
1028	9.729	0	A_U	0.9794
1027	9.734	0	B_2G	0.9794
1021	9.796	0.354	B_3U	0.9794
995.9	10.04	0	B_3G	0.9794
994.1	10.06	0	B_1G	0.9794
986.5	10.14	37	B_2U	0.9794
971.7	10.29	0	B_2G	0.9794
893.9	11.19	0	B_3G	0.9794
888.7	11.25	0	A_U	0.9794
787.6	12.7	0.14	B_1U	0.9794
756.3	13.22	0	A_G	0.9794
753.7	13.27	0	B_1G	0.9794
738.4	13.54	98.6	B_3U	0.9794
682	14.66	0	B_2G	0.9794
584	17.12	7.48	B_2U	0.9794
495	20.2	0	A_G	0.9794
424.6	23.55	0	A_U	0.9794
391.5	25.54	0	B_3G	0.9794
356.8	28.02	0	B_2G	0.9794
347.8	28.75	0	B_1G	0.9794
345.9	28.91	0.942	B_1U	0.9794
344.4	29.04	26.2	B_3U	0.9794
170.8	58.54	0	A_U	0.9794
135	74.07	2.65	B_3U	0.9794

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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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