NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3564	2.806	44	B₂	0.9595
3461	2.889	155	A₁	0.9595
3108	3.217	0	A₁	0.9595
3108	3.218	9.37	B₂	0.9595
3095	3.231	7.78	A₁	0.9595
3095	3.231	0.0294	B₂	0.9595
3082	3.245	0.153	A₁	0.9595
3081	3.246	0.556	B₂	0.9595
3076	3.251	0.103	A₁	0.9595
3072	3.255	9.42	A₁	0.9595
3072	3.256	0.68	B₂	0.9595
1660	6.025	270	A₁	0.9523
1571	6.366	40.6	A₁	0.9523
1549	6.455	1.16	B₂	0.9523
1534	6.52	8.71	A₁	0.9523
1525	6.559	9.24	B₂	0.9523
1498	6.675	8.37	B₂	0.9523
1486	6.73	10.8	A₁	0.9523
1452	6.887	53.7	A₁	0.9523
1442	6.935	23.4	B₂	0.9523
1422	7.035	106	A₁	0.9523
1403	7.13	8.76	B₂	0.9523
1352	7.395	98.4	B₂	0.9523
1339	7.466	9.93	A₁	0.9523
1326	7.539	171	B₂	0.9523
1290	7.754	1.49	A₁	0.9523
1258	7.95	0.146	A₁	0.9523
1253	7.98	0.044	B₂	0.9523
1203	8.315	22.8	B₂	0.9523
1193	8.384	1.33	A₁	0.9523
1182	8.458	3.04	B₂	0.9523
1166	8.576	7.33	A₁	0.9523
1113	8.987	10.1	B₂	0.9523
1110	9.012	0.289	A₁	0.9523
1100	9.094	3.96	B₂	0.9523
1033	9.68	0.922	A₁	0.9563
1028	9.728	1.35	B₂	0.9563
1013	9.873	0.116	B₁	0.9563
1012	9.885	0	A₂	0.9563
964.3	10.37	4.81	B₁	0.9563
960.9	10.41	0	A₂	0.9563
900	11.11	0.749	B₂	0.9563
896.5	11.15	15.7	B₁	0.9563
866.8	11.54	1.52	A₁	0.9563
864.7	11.57	0	A₂	0.9563
845.4	11.83	18.6	B₁	0.9563
819.9	12.2	0.381	B₂	0.9563
787.5	12.7	0.335	B₁	0.9563
752.6	13.29	0	A₂	0.9563
740.7	13.5	183	B₁	0.9563
726.1	13.77	0	A₂	0.9563
694.9	14.39	0.0077	A₁	0.9563
676.6	14.78	213	B₁	0.9563
646.6	15.46	0.206	A₁	0.9563
613.7	16.29	0.513	B₂	0.9563
612.3	16.33	33.2	B₁	0.9563
564.6	17.71	1.28	B₂	0.9563
524.8	19.06	0.0037	A₁	0.9563
516.9	19.34	0	A₂	0.9563
515.4	19.4	0.41	B₁	0.9563
481.3	20.78	0	A₂	0.9563
415.3	24.08	0.172	B₂	0.9563
393.7	25.4	6.18	B₁	0.9563
379.3	26.37	0.875	A₁	0.9563
367.4	27.22	0	A₂	0.9563
349.8	28.59	0.105	B₂	0.9563
302.4	33.07	5.41	B₁	0.9563
242.1	41.3	0.0205	A₁	0.9563
220.3	45.38	0	A₂	0.9563
123.8	80.77	9.07	B₁	0.9563
97.54	102.5	0	A₂	0.9563
39.31	254.4	1.23	B₁	0.9563

Vibrations

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