NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3027	3.304	0	A_G	0.9597
3021	3.31	223	B_2U	0.9597
3010	3.322	301	B_1U	0.9597
3005	3.328	0	B_3G	0.9597
2998	3.335	0	A_G	0.9597
2992	3.342	82.4	B_2U	0.9597
2984	3.351	0.291	B_1U	0.9597
2982	3.354	0	B_3G	0.9597
1569	6.374	0	A_G	0.9691
1503	6.652	114	B_2U	0.9691
1502	6.657	13.9	B_1U	0.9691
1443	6.928	0	A_G	0.9691
1415	7.069	0	B_3G	0.9691
1380	7.246	0	B_3G	0.9691
1376	7.269	41.4	B_2U	0.9691
1366	7.319	0.84	B_1U	0.9691
1342	7.453	0	A_G	0.9691
1234	8.106	9.86	B_1U	0.9691
1191	8.395	0	B_3G	0.9691
1191	8.399	128	B_2U	0.9691
1133	8.825	0	A_G	0.9691
1132	8.833	4.9	B_2U	0.9691
1078	9.28	15.7	B_1U	0.9691
1053	9.499	0	B_3G	0.9794
1040	9.612	0	A_G	0.9794
1011	9.893	86.1	B_2U	0.9794
878.1	11.39	0	B_3G	0.9794
847.2	11.8	0	B_2G	0.9794
828.9	12.06	0	A_U	0.9794
785.8	12.73	0	B_2G	0.9794
780.6	12.81	4.54	B_1U	0.9794
737.2	13.57	0	A_G	0.9794
722.7	13.84	12.8	B_3U	0.9794
716.5	13.96	0	B_1G	0.9794
701.2	14.26	0	B_2G	0.9794
696.8	14.35	101	B_3U	0.9794
687.6	14.54	0	A_U	0.9794
650.1	15.38	0	B_1G	0.9794
598.1	16.72	9.75	B_2U	0.9794
565.6	17.68	0	A_U	0.9794
503.8	19.85	0	B_2G	0.9794
501.2	19.95	0	A_G	0.9794
500.7	19.97	0	B_3G	0.9794
467	21.41	2.57	B_3U	0.9794
357.5	27.97	4.25	B_1U	0.9794
298.9	33.45	0	B_1G	0.9794
177.6	56.3	2.2	B_3U	0.9794
165.5	60.42	0	A_U	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