NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
1900	5.264	0.829	A	0.9097
1822	5.488	11.7	A	0.9097
1643	6.088	5.13	A	0.9097
1605	6.232	40.1	A	0.9523
1562	6.4	4.65	A	0.9523
1539	6.496	5.25	A	0.9523
1516	6.596	36.7	A	0.9523
1508	6.63	13.7	A	0.9523
1480	6.758	2.93	A	0.9523
1459	6.854	42.5	A	0.9523
1447	6.909	2.72	A	0.9523
1418	7.052	31.2	A	0.9523
1399	7.148	107	A	0.9523
1377	7.263	4.28	A	0.9523
1359	7.361	23	A	0.9523
1331	7.514	1.68	A	0.9523
1320	7.577	75.2	A	0.9523
1281	7.805	9.49	A	0.9523
1262	7.924	11.4	A	0.9523
1236	8.09	73.7	A	0.9523
1189	8.413	1.59	A	0.9523
1174	8.514	1.78	A	0.9523
1140	8.769	4.8	A	0.9523
1111	9	8.98	A	0.9523
1077	9.281	13.4	A	0.9523
1058	9.45	5.91	A	0.9563
1034	9.671	1.99	A	0.9563
1006	9.944	4.05	A	0.9563
972.7	10.28	10.1	A	0.9563
937	10.67	30	A	0.9563
900.1	11.11	2.15	A	0.9563
877.9	11.39	1.46	A	0.9563
796	12.56	9.88	A	0.9563
778.9	12.84	4.19	A	0.9563
757.1	13.21	0.0038	A	0.9563
740.3	13.51	0.0388	A	0.9563
716.1	13.96	14.7	A	0.9563
704.5	14.2	0.983	A	0.9563
678.8	14.73	0.105	A	0.9563
666.1	15.01	16.6	A	0.9563
654.7	15.27	15	A	0.9563
647.6	15.44	1.02	A	0.9563
639.1	15.65	0.0921	A	0.9563
606.6	16.48	0.787	A	0.9563
603.4	16.57	2.66	A	0.9563
586.7	17.05	0.158	A	0.9563
570.4	17.53	0.584	A	0.9563
568.9	17.58	22.6	A	0.9563
561.6	17.81	35.8	A	0.9563
550.9	18.15	42	A	0.9563
538.5	18.57	3.07	A	0.9563
519.2	19.26	7.34	A	0.9563
503.1	19.88	0.0203	A	0.9563
502.2	19.91	18.9	A	0.9563
488.3	20.48	0.0387	A	0.9563
467.8	21.38	7.11	A	0.9563
466.5	21.44	0.912	A	0.9563
456	21.93	62.7	A	0.9563
448.7	22.29	0.192	A	0.9563
436.7	22.9	10.2	A	0.9563
433	23.1	0.165	A	0.9563
410.5	24.36	5.07	A	0.9563
390.3	25.62	0.0041	A	0.9563
367.2	27.24	0.0518	A	0.9563
365.3	27.37	0.0062	A	0.9563
349	28.65	0.0616	A	0.9563
334.6	29.88	0.222	A	0.9563
317.9	31.45	0.491	A	0.9563
274.2	36.47	0.0005	A	0.9563
269.9	37.05	0.342	A	0.9563
244.9	40.83	0.0027	A	0.9563
216.4	46.22	0.0002	A	0.9563
172.3	58.04	0.126	A	0.9563
147.5	67.81	0.132	A	0.9563
140	71.41	0.0034	A	0.9563
119.6	83.59	0.086	A	0.9563
75.37	132.7	0.0003	A	0.9563
31.61	316.3	0.0008	A	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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