NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3478	2.875	0	A_G	0.9595
3475	2.878	531	B_U	0.9595
3121	3.204	6.71	B_U	0.9595
3121	3.204	0	A_G	0.9595
3104	3.222	0	A_G	0.9595
3104	3.222	0.461	B_U	0.9595
3080	3.247	0	A_G	0.9595
3080	3.247	3.19	B_U	0.9595
1566	6.387	0	A_G	0.9523
1523	6.564	140	B_U	0.9523
1513	6.61	0	A_G	0.9523
1495	6.691	187	B_U	0.9523
1448	6.907	0	A_G	0.9523
1440	6.943	132	B_U	0.9523
1418	7.052	0	A_G	0.9523
1368	7.311	38.1	B_U	0.9523
1367	7.316	0	A_G	0.9523
1295	7.724	0	A_G	0.9523
1293	7.731	288	B_U	0.9523
1251	7.995	136	B_U	0.9523
1199	8.342	0	A_G	0.9523
1178	8.488	0	A_G	0.9523
1178	8.492	118	B_U	0.9523
1126	8.884	523	B_U	0.9523
1086	9.205	0	A_G	0.9523
1060	9.435	0	A_G	0.9523
1052	9.509	10.4	B_U	0.9563
1005	9.953	0	B_G	0.9563
1003	9.97	1.22	A_U	0.9563
927.3	10.78	1.14	A_U	0.9563
924.2	10.82	69.9	B_U	0.9563
922.8	10.84	0	B_G	0.9563
858.5	11.65	0	A_G	0.9563
837.6	11.94	0	B_G	0.9563
787.1	12.71	164	A_U	0.9563
780	12.82	20	B_U	0.9563
737.2	13.57	0	B_G	0.9563
688.5	14.53	4.23	A_U	0.9563
637.3	15.69	0	A_G	0.9563
541	18.49	35.9	B_U	0.9563
533.2	18.75	50.5	A_U	0.9563
521.2	19.19	0	B_G	0.9563
509.5	19.63	0	A_G	0.9563
507.3	19.71	8.92	B_U	0.9563
494.3	20.23	0	B_G	0.9563
481.9	20.75	288	A_U	0.9563
447	22.37	0	A_G	0.9563
446	22.42	0	B_G	0.9563
350.6	28.52	0	A_G	0.9563
263.4	37.96	9.7	A_U	0.9563
252.7	39.58	5.67	B_U	0.9563
206	48.53	0	B_G	0.9563
168.9	59.21	14.3	A_U	0.9563
97.73	102.3	0.662	A_U	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