NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3082	3.245	36.7	A	0.9595
3066	3.262	53.3	A	0.9595
3064	3.264	22.2	A	0.9595
3051	3.277	1.38	A	0.9595
3047	3.282	16.2	A	0.9595
3044	3.285	12.3	A	0.9595
3043	3.286	4.59	A	0.9595
2993	3.341	17.9	A	0.9595
2957	3.382	25.8	A	0.9595
2907	3.44	40.9	A	0.9595
1612	6.202	7.9	A	0.9523
1588	6.296	9.38	A	0.9523
1550	6.451	0.0679	A	0.9523
1497	6.679	11.9	A	0.9523
1472	6.793	5.08	A	0.9523
1465	6.828	7.38	A	0.9523
1463	6.833	0.359	A	0.9523
1429	6.997	2.79	A	0.9523
1397	7.16	1.21	A	0.9523
1363	7.339	2.93	A	0.9523
1361	7.349	0.992	A	0.9523
1349	7.411	0.981	A	0.9523
1265	7.906	6.16	A	0.9523
1256	7.962	0.296	A	0.9523
1202	8.317	1.17	A	0.9523
1171	8.542	1.54	A	0.9523
1162	8.605	0.935	A	0.9523
1153	8.67	2.2	A	0.9523
1120	8.929	1.25	A	0.9523
1058	9.454	7.09	A	0.9563
1016	9.838	0.185	A	0.9563
1010	9.906	6.98	A	0.9563
986.7	10.13	0.0056	A	0.9563
965.2	10.36	1.83	A	0.9563
950.3	10.52	0.709	A	0.9563
948.2	10.55	1.73	A	0.9563
893.7	11.19	3.94	A	0.9563
877.4	11.4	0.26	A	0.9563
852.8	11.73	12.7	A	0.9563
815	12.27	45	A	0.9563
767	13.04	1.25	A	0.9563
758.8	13.18	0.125	A	0.9563
740.3	13.51	24.8	A	0.9563
697.8	14.33	0.475	A	0.9563
633.4	15.79	0.921	A	0.9563
630.8	15.85	2.32	A	0.9563
519.9	19.23	0.0451	A	0.9563
505.5	19.78	0.0446	A	0.9563
477	20.96	14	A	0.9563
444.9	22.48	0.0469	A	0.9563
405.6	24.66	1.26	A	0.9563
395.3	25.3	0.16	A	0.9563
275.6	36.28	0.345	A	0.9563
257.9	38.77	0.783	A	0.9563
179.2	55.81	0.553	A	0.9563
118.2	84.62	0.869	A	0.9563
85.61	116.8	0.575	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