NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3113	3.212	0.0716	A	0.9595
3096	3.23	0.246	A	0.9595
3084	3.242	0.0725	A	0.9595
3081	3.245	0.526	A	0.9595
3045	3.284	1.25	A	0.9595
3002	3.331	5.96	A	0.9595
2978	3.358	4.66	A	0.9595
2947	3.393	3.21	A	0.9595
2938	3.403	12.5	A	0.9595
2877	3.476	3.05	A	0.9595
2822	3.543	30.1	A	0.9595
1585	6.309	296	A	0.9523
1520	6.58	30.2	A	0.9523
1505	6.643	51.9	A	0.9523
1476	6.776	14.2	A	0.9523
1459	6.856	17	A	0.9523
1435	6.969	80.3	A	0.9523
1423	7.028	10.6	A	0.9523
1390	7.196	99.8	A	0.9523
1371	7.293	50.8	A	0.9523
1355	7.378	29.6	A	0.9523
1342	7.449	7.71	A	0.9523
1318	7.588	21.9	A	0.9523
1288	7.763	38.4	A	0.9523
1242	8.053	19.3	A	0.9523
1225	8.163	1.3	A	0.9523
1191	8.395	8.13	A	0.9523
1180	8.473	11.9	A	0.9523
1168	8.561	16.9	A	0.9523
1141	8.767	9.6	A	0.9523
1118	8.948	3.47	A	0.9523
1066	9.377	13.7	A	0.9523
1061	9.426	7.8	A	0.9563
1032	9.687	1.96	A	0.9563
1012	9.886	1.91	A	0.9563
991.9	10.08	1.07	A	0.9563
986.7	10.13	11.2	A	0.9563
925.3	10.81	3.71	A	0.9563
913.3	10.95	14.9	A	0.9563
892.9	11.2	1.33	A	0.9563
848.6	11.78	0.38	A	0.9563
798.5	12.52	2.93	A	0.9563
789.5	12.67	21.9	A	0.9563
764.2	13.09	20.4	A	0.9563
713	14.02	9.17	A	0.9563
704.5	14.19	16.2	A	0.9563
625.7	15.98	11.9	A	0.9563
566.8	17.64	4.54	A	0.9563
481.2	20.78	4.72	A	0.9563
475.9	21.01	1.28	A	0.9563
436.5	22.91	0.176	A	0.9563
405.2	24.68	5.11	A	0.9563
346.3	28.88	0.568	A	0.9563
272.9	36.64	5.23	A	0.9563
252.1	39.66	1.58	A	0.9563
152.5	65.56	0.195	A	0.9563
101.7	98.29	1.6	A	0.9563

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=

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