NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3470	2.882	8.78	A	0.9595
3387	2.952	125	A	0.9595
3085	3.241	25.2	A	0.9595
3083	3.244	23.7	A	0.9595
3069	3.259	33.5	A	0.9595
3055	3.274	1.53	A	0.9595
3050	3.278	19.6	A	0.9595
3047	3.282	5.3	A	0.9595
2777	3.601	69.6	A	0.9595
1653	6.05	79.1	A	0.9523
1550	6.452	22.1	A	0.9523
1504	6.647	0.898	A	0.9523
1463	6.836	20.4	A	0.9523
1421	7.036	2.17	A	0.9523
1390	7.194	63.5	A	0.9523
1374	7.276	47.6	A	0.9523
1313	7.618	31.9	A	0.9523
1303	7.676	0.0353	A	0.9523
1283	7.792	4.3	A	0.9523
1263	7.919	65.3	A	0.9523
1235	8.098	8.56	A	0.9523
1212	8.253	102	A	0.9523
1177	8.493	50.4	A	0.9523
1158	8.635	14.5	A	0.9523
1147	8.715	113	A	0.9523
1129	8.854	48.4	A	0.9523
1101	9.086	92.9	A	0.9523
1052	9.51	16	A	0.9563
1013	9.87	0.737	A	0.9563
970.5	10.3	0.704	A	0.9563
934.4	10.7	8.7	A	0.9563
915.9	10.92	52.3	A	0.9563
885.4	11.29	49	A	0.9563
879.9	11.36	15.1	A	0.9563
846.5	11.81	18.4	A	0.9563
831	12.03	39.6	A	0.9563
767.7	13.03	38.1	A	0.9563
742.8	13.46	28.2	A	0.9563
729.2	13.71	13.6	A	0.9563
695.5	14.38	1.38	A	0.9563
664.6	15.05	8.14	A	0.9563
623.5	16.04	18.5	A	0.9563
609.5	16.41	27.6	A	0.9563
575.4	17.38	179	A	0.9563
541.8	18.46	7.26	A	0.9563
527.6	18.95	14.6	A	0.9563
445.9	22.42	9.41	A	0.9563
433	23.1	4.42	A	0.9563
401	24.94	6.73	A	0.9563
376.3	26.58	3.67	A	0.9563
310.3	32.23	6.04	A	0.9563
274.4	36.44	4.66	A	0.9563
273.3	36.59	3.92	A	0.9563
237.8	42.06	86.3	A	0.9563
199.9	50.04	3.08	A	0.9563
116.4	85.91	0.361	A	0.9563
73.27	136.5	2.85	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