NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3516	2.844	129	A	0.9595
3187	3.137	411	A	0.9595
3115	3.211	1.36	A	0.9595
3102	3.223	0.0032	A	0.9595
3102	3.224	0.376	A	0.9595
3097	3.229	1.56	A	0.9595
3086	3.24	0.728	A	0.9595
3083	3.243	0.894	A	0.9595
2776	3.602	17.6	A	0.9595
1614	6.196	89.6	A	0.9523
1572	6.361	129	A	0.9523
1534	6.517	72.8	A	0.9523
1499	6.673	157	A	0.9523
1459	6.852	121	A	0.9523
1438	6.952	17.8	A	0.9523
1395	7.169	14.1	A	0.9523
1366	7.32	35	A	0.9523
1334	7.495	37.4	A	0.9523
1307	7.651	177	A	0.9523
1253	7.983	52.7	A	0.9523
1246	8.025	59.4	A	0.9523
1216	8.227	100	A	0.9523
1207	8.285	38.7	A	0.9523
1185	8.442	19.1	A	0.9523
1155	8.657	4.15	A	0.9523
1134	8.816	58.4	A	0.9523
1105	9.05	25.2	A	0.9523
1061	9.427	47	A	0.9523
1029	9.719	4.38	A	0.9563
1027	9.736	8.3	A	0.9563
1006	9.944	48.9	A	0.9563
995.8	10.04	4.16	A	0.9563
987.1	10.13	1.9	A	0.9563
902.3	11.08	12.8	A	0.9563
900.3	11.11	60.1	A	0.9563
856.5	11.67	2.5	A	0.9563
833.9	11.99	4.78	A	0.9563
809.4	12.36	168	A	0.9563
781.7	12.79	90.3	A	0.9563
764.3	13.08	9.1	A	0.9563
704.6	14.19	2.62	A	0.9563
678.5	14.74	9.22	A	0.9563
655.5	15.26	22.5	A	0.9563
569.1	17.57	12.4	A	0.9563
559.2	17.88	25.9	A	0.9563
508.7	19.66	9.01	A	0.9563
475.7	21.02	4.54	A	0.9563
461.4	21.67	1.29	A	0.9563
410.1	24.38	0.955	A	0.9563
398.9	25.07	3.84	A	0.9563
320.3	31.22	9.44	A	0.9563
294.5	33.96	81.6	A	0.9563
277.7	36	85.2	A	0.9563
260.8	38.35	3.29	A	0.9563
191.2	52.3	5.51	A	0.9563
126.3	79.18	0.717	A	0.9563
89.88	111.3	2.3	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