NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3111	3.215	14.3	A₁	0.9597
3087	3.24	1.36	B₂	0.9597
3083	3.243	26	A₁	0.9597
3076	3.251	82.7	B₂	0.9597
3074	3.253	0.135	A₁	0.9597
3068	3.26	61.1	A₁	0.9597
3067	3.261	24.4	B₂	0.9597
3061	3.267	3.17	B₂	0.9597
3060	3.268	10.3	A₁	0.9597
3051	3.277	0.0505	A₁	0.9597
3051	3.278	8.06	B₂	0.9597
3049	3.28	8.43	A₁	0.9597
3048	3.281	0.338	B₂	0.9597
3044	3.285	7.2	A₁	0.9597
1631	6.132	2.64	A₁	0.9691
1623	6.161	0.689	B₂	0.9691
1617	6.186	0.43	B₂	0.9691
1614	6.195	1.02	A₁	0.9691
1600	6.252	0.502	B₂	0.9691
1565	6.392	0.0083	A₁	0.9691
1557	6.425	2.07	B₂	0.9691
1517	6.593	10.7	A₁	0.9691
1495	6.69	14.6	B₂	0.9691
1477	6.771	0.991	A₁	0.9691
1453	6.881	17.2	B₂	0.9691
1435	6.969	0.519	A₁	0.9691
1429	6.996	3.85	B₂	0.9691
1425	7.016	2.03	A₁	0.9691
1416	7.062	0.169	B₂	0.9691
1378	7.255	1.43	A₁	0.9691
1351	7.401	1.5	B₂	0.9691
1339	7.469	3.18	B₂	0.9691
1328	7.53	1.62	A₁	0.9691
1297	7.709	0.0297	A₁	0.9691
1281	7.806	2.71	B₂	0.9691
1266	7.898	0.237	B₂	0.9691
1262	7.926	0.029	A₁	0.9691
1231	8.124	0.714	B₂	0.9691
1220	8.195	12	A₁	0.9691
1211	8.259	2.44	A₁	0.9691
1198	8.35	0.0008	B₂	0.9691
1174	8.519	3.74	B₂	0.9691
1163	8.596	0.0179	A₁	0.9691
1158	8.634	0.235	B₂	0.9691
1152	8.679	0.631	A₁	0.9691
1143	8.748	0.591	B₂	0.9691
1105	9.054	0.397	A₁	0.9691
1098	9.11	1.12	B₂	0.9691
1055	9.478	3.22	A₁	0.9794
1048	9.542	3.44	B₂	0.9794
997.5	10.03	0.272	A₁	0.9794
965.5	10.36	0.0069	B₁	0.9794
964.2	10.37	0	A₂	0.9794
963	10.38	1.38	B₂	0.9794
954.2	10.48	0.0903	B₁	0.9794
951.7	10.51	0	A₂	0.9794
925.2	10.81	7.23	B₁	0.9794
922.2	10.84	0	A₂	0.9794
890.6	11.23	27.6	B₁	0.9794
879.8	11.37	3.34	B₂	0.9794
863.1	11.59	0	A₂	0.9794
862.8	11.59	0.0001	B₁	0.9794
860.3	11.62	1.05	A₁	0.9794
845.6	11.83	29.3	B₁	0.9794
817.2	12.24	0	A₂	0.9794
801.1	12.48	44.5	B₁	0.9794
786.6	12.71	0	A₂	0.9794
774	12.92	0.0022	A₁	0.9794
770.6	12.98	5.58	B₁	0.9794
763.4	13.1	3.62	B₂	0.9794
746.1	13.4	0	A₂	0.9794
741.2	13.49	44.1	B₁	0.9794
723	13.83	1.21	B₂	0.9794
716.6	13.95	0.468	A₁	0.9794
708.6	14.11	7.06	B₁	0.9794
665.2	15.03	0	A₂	0.9794
650	15.39	2.59	A₁	0.9794
594.4	16.82	9.94	B₂	0.9794
568.7	17.58	0.0308	A₁	0.9794
562.9	17.77	0	A₂	0.9794
555.2	18.01	2.66	B₁	0.9794
521.8	19.16	0.0305	B₂	0.9794
520	19.23	0	A₂	0.9794
519.6	19.25	0.38	A₁	0.9794
519.3	19.26	1.38	B₁	0.9794
491.8	20.33	2.35	B₂	0.9794
436.6	22.91	7.89	B₁	0.9794
423.6	23.61	3.93	B₂	0.9794
409.4	24.43	0	A₂	0.9794
405.7	24.65	0.0242	B₁	0.9794
399.9	25	0.128	A₁	0.9794
307.5	32.52	0	A₂	0.9794
299.3	33.41	0.543	A₁	0.9794
278.1	35.96	2.36	B₁	0.9794
247.5	40.4	0.103	B₂	0.9794
214.3	46.66	0	A₂	0.9794
183.5	54.49	0.12	B₁	0.9794
124	80.62	0.996	B₁	0.9794
114.2	87.59	0.128	A₁	0.9794
105.7	94.57	0	A₂	0.9794
53.13	188.2	0.265	B₁	0.9794
42.3	236.4	0	A₂	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq geom=check guess=check

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