NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3120	3.205	6.89	A₁	0.9844
3119	3.206	9.17	B₂	0.9844
3106	3.22	2.83	A₁	0.9844
3106	3.22	38.8	B₂	0.9844
3091	3.235	9.38	A₁	0.9844
3091	3.235	10.6	B₂	0.9844
3089	3.237	2.59	A₁	0.9844
3089	3.237	2.47	B₂	0.9844
3080	3.247	0.0001	A₁	0.9844
3080	3.247	1.55	B₂	0.9844
3074	3.253	1.37	A₁	0.9844
3074	3.253	0.0231	B₂	0.9844
3070	3.258	2.31	A₁	0.9844
1572	6.362	8.87	A₁	0.978
1567	6.381	268	B₂	0.978
1543	6.481	118	A₁	0.978
1526	6.554	111	B₂	0.978
1495	6.69	0.367	A₁	0.978
1485	6.734	35.8	A₁	0.978
1484	6.736	71.3	B₂	0.978
1455	6.875	0.518	B₂	0.978
1451	6.894	32.5	A₁	0.978
1419	7.048	0.229	A₁	0.978
1418	7.051	3.05	B₂	0.978
1413	7.076	3.89	B₂	0.978
1390	7.195	2.3	A₁	0.978
1385	7.222	25.8	B₂	0.978
1377	7.261	2.91	A₁	0.978
1367	7.317	103	B₂	0.978
1349	7.413	13	A₁	0.978
1343	7.445	57.7	B₂	0.978
1289	7.759	0.316	A₁	0.978
1288	7.765	869	B₂	0.978
1268	7.888	306	B₂	0.978
1259	7.945	0.82	A₁	0.978
1238	8.08	244	B₂	0.978
1235	8.097	12.7	A₁	0.978
1210	8.263	247	B₂	0.978
1192	8.391	0.417	A₁	0.978
1173	8.527	0.877	A₁	0.978
1172	8.53	62.6	B₂	0.978
1147	8.72	60.7	B₂	0.978
1139	8.781	1.4	A₁	0.978
1103	9.063	177	B₂	0.978
1094	9.14	0.313	A₁	0.978
1091	9.163	1.3e+3	B₂	0.9908
1028	9.732	0.484	A₁	0.9908
1023	9.777	107	B₂	0.9908
1006	9.937	6.74	A₁	0.9908
1005	9.951	0.576	B₁	0.9908
1004	9.96	0	A₂	0.9908
980.6	10.2	1.76	B₁	0.9908
979.1	10.21	0	A₂	0.9908
978.2	10.22	109	B₂	0.9908
968.9	10.32	4.8	B₁	0.9908
964.8	10.37	0	A₂	0.9908
919.5	10.88	50.9	B₁	0.9908
889.1	11.25	21.1	B₂	0.9908
886.3	11.28	0.111	B₁	0.9908
885.2	11.3	0	A₂	0.9908
857	11.67	2.24	A₁	0.9908
833.8	11.99	0	A₂	0.9908
820.5	12.19	6.4	B₁	0.9908
804.2	12.43	74.9	B₁	0.9908
794.7	12.58	0	A₂	0.9908
772.4	12.95	0.124	A₁	0.9908
765.5	13.06	8.86	B₂	0.9908
755.5	13.24	0	A₂	0.9908
754.1	13.26	42.3	B₁	0.9908
722.6	13.84	40.1	B₁	0.9908
697.5	14.34	0.88	A₁	0.9908
697.2	14.34	16.6	B₂	0.9908
666.9	15	0	A₂	0.9908
648.6	15.42	3.66	A₁	0.9908
593.1	16.86	0.783	B₂	0.9908
564.4	17.72	0.121	A₁	0.9908
542	18.45	0	A₂	0.9908
526.4	19	45.6	B₂	0.9908
522.9	19.13	0.415	A₁	0.9908
522.3	19.14	5.47	B₁	0.9908
505.6	19.78	0.804	B₁	0.9908
494.3	20.23	106	B₂	0.9908
489.8	20.42	0	A₂	0.9908
427.1	23.42	7.68	B₁	0.9908
405.1	24.68	0.253	A₁	0.9908
402.9	24.82	0	A₂	0.9908
401	24.94	0.355	B₁	0.9908
394.5	25.35	171	B₂	0.9908
307.3	32.54	0.576	A₁	0.9908
291.8	34.27	0	A₂	0.9908
281.6	35.51	0.215	B₁	0.9908
215.3	46.44	78.4	B₂	0.9908
201.9	49.53	0	A₂	0.9908
185.5	53.91	1.69	B₁	0.9908
139.1	71.92	7.97	B₁	0.9908
110.7	90.32	0	A₂	0.9908
110	90.87	0.0448	A₁	0.9908
55.95	178.7	2.27	B₁	0.9908
45.53	219.6	0	A₂	0.9908

Vibrations

Note(s):

# bp86/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid=ultr fine) iop(5/22=1012,5/37=1)

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