NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3511	2.848	34	A	0.9595
3414	2.929	26.8	A	0.9595
3091	3.235	19	A	0.9595
3083	3.244	33.4	A	0.9595
3075	3.252	21.8	A	0.9595
3062	3.266	9.36	A	0.9595
3053	3.276	12.1	A	0.9595
3049	3.28	9.32	A	0.9595
2799	3.573	45.5	A	0.9595
1575	6.35	16.7	A	0.9523
1543	6.483	26.8	A	0.9523
1501	6.66	6.23	A	0.9523
1470	6.803	4.83	A	0.9523
1439	6.951	16.7	A	0.9523
1407	7.109	3.98	A	0.9523
1362	7.34	15.4	A	0.9523
1348	7.42	23.6	A	0.9523
1305	7.663	8.34	A	0.9523
1277	7.832	1.43	A	0.9523
1240	8.061	38.5	A	0.9523
1228	8.142	134	A	0.9523
1200	8.335	38	A	0.9523
1184	8.448	4.53	A	0.9523
1167	8.569	11.1	A	0.9523
1153	8.676	10.7	A	0.9523
1151	8.685	31.4	A	0.9523
1077	9.285	13	A	0.9523
1065	9.387	1.69	A	0.9523
999.9	10	57	A	0.9563
962.7	10.39	3.14	A	0.9563
958.7	10.43	5.47	A	0.9563
953.9	10.48	5.57	A	0.9563
919.3	10.88	102	A	0.9563
863.7	11.58	1.02	A	0.9563
847.3	11.8	28	A	0.9563
805.9	12.41	19.6	A	0.9563
769.8	12.99	3.65	A	0.9563
768	13.02	6.81	A	0.9563
740.1	13.51	30.1	A	0.9563
693.4	14.42	32.7	A	0.9563
663.5	15.07	1.23	A	0.9563
588	17.01	9.92	A	0.9563
572.8	17.46	10	A	0.9563
539.1	18.55	5.66	A	0.9563
513.4	19.48	26	A	0.9563
496.6	20.14	140	A	0.9563
481.2	20.78	2.36	A	0.9563
469.7	21.29	7.86	A	0.9563
447.5	22.35	1.46	A	0.9563
400.6	24.96	6.12	A	0.9563
349.8	28.59	135	A	0.9563
338	29.59	10.4	A	0.9563
256.7	38.96	7.84	A	0.9563
242.9	41.16	0.284	A	0.9563
194.2	51.5	5.84	A	0.9563
133.8	74.77	0.709	A	0.9563
83.29	120.1	2.24	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