NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3126	3.199	26	A₁	0.9595
3103	3.223	1.88	B₂	0.9595
3079	3.248	15.1	A₁	0.9595
3078	3.249	69.5	B₂	0.9595
3063	3.265	37.2	A₁	0.9595
3062	3.265	4.62	B₂	0.9595
3052	3.276	0.0826	A₁	0.9595
3052	3.277	0.408	B₂	0.9595
1598	6.259	2.5	B₂	0.9523
1590	6.288	0.0788	A₁	0.9523
1578	6.336	0.0249	A₁	0.9523
1483	6.744	10.1	A₁	0.9523
1467	6.818	6.64	B₂	0.9523
1438	6.953	22.4	B₂	0.9523
1416	7.063	23.5	A₁	0.9523
1409	7.098	15	A₁	0.9523
1377	7.261	5.02	B₂	0.9523
1344	7.443	2.02	A₁	0.9523
1297	7.712	1.1	B₂	0.9523
1240	8.067	0.395	A₁	0.9523
1218	8.213	4.14	B₂	0.9523
1194	8.378	2.11	B₂	0.9523
1182	8.461	4.06	A₁	0.9523
1159	8.625	5.35	B₂	0.9523
1086	9.209	12.3	A₁	0.9523
1086	9.209	2.07	B₂	0.9523
1029	9.718	2.67	A₁	0.9563
1009	9.913	0.0054	B₂	0.9563
995.8	10.04	2.65	A₁	0.9563
977.3	10.23	1.85	B₁	0.9563
968.8	10.32	0	A₂	0.9563
924.3	10.82	0	A₂	0.9563
917	10.9	2.43	B₁	0.9563
902.3	11.08	0	A₂	0.9563
864.6	11.57	3.28	B₂	0.9563
833.1	12	65.7	B₁	0.9563
802.3	12.46	0.407	A₁	0.9563
771.6	12.96	27.1	B₁	0.9563
755.3	13.24	0	A₂	0.9563
728.9	13.72	42.3	B₁	0.9563
687.1	14.55	0.0167	B₂	0.9563
661.2	15.12	0	A₂	0.9563
644.9	15.51	0.571	A₁	0.9563
599.4	16.68	0.0785	B₁	0.9563
573.3	17.44	0	A₂	0.9563
552.5	18.1	3.02	A₁	0.9563
511.5	19.55	1.57	B₂	0.9563
459.7	21.75	1.15	B₂	0.9563
454.9	21.98	0.0096	B₁	0.9563
414	24.15	1.51	A₁	0.9563
367.3	27.23	0	A₂	0.9563
225.4	44.36	3.44	B₁	0.9563
210	47.61	0	A₂	0.9563
158.6	63.05	5.2	B₁	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