NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3116	3.209	1.43	A₁	0.9595
3116	3.209	4.64	B₂	0.9595
3107	3.219	0.261	A₁	0.9595
3107	3.219	1.46	B₂	0.9595
3096	3.23	1.67	A₁	0.9595
3096	3.23	0.08	B₂	0.9595
3080	3.247	0.183	A₁	0.9595
3080	3.247	1.24	B₂	0.9595
3072	3.256	0.0769	A₁	0.9595
1556	6.429	65.9	A₁	0.9523
1521	6.576	0.863	A₁	0.9523
1513	6.608	56.4	B₂	0.9523
1497	6.682	56.3	B₂	0.9523
1474	6.783	0.0214	A₁	0.9523
1456	6.867	31.2	B₂	0.9523
1448	6.908	41.1	A₁	0.9523
1415	7.068	20.4	B₂	0.9523
1383	7.23	14	B₂	0.9523
1361	7.348	2.69	A₁	0.9523
1334	7.498	183	B₂	0.9523
1303	7.672	307	B₂	0.9523
1292	7.739	0.203	A₁	0.9523
1265	7.902	13	A₁	0.9523
1233	8.109	0.154	A₁	0.9523
1220	8.194	306	B₂	0.9523
1185	8.436	11.1	B₂	0.9523
1182	8.46	0.263	A₁	0.9523
1163	8.598	10.6	B₂	0.9523
1115	8.967	0.108	A₁	0.9523
1085	9.217	1.52	B₂	0.9523
1022	9.789	0.0291	B₁	0.9563
1021	9.792	0	A₂	0.9563
1016	9.847	0.0296	A₁	0.9563
1012	9.878	8.09	B₂	0.9563
986.7	10.14	6.84	B₁	0.9563
982.6	10.18	0	A₂	0.9563
944.2	10.59	8.4	B₁	0.9563
919.2	10.88	2.32	B₂	0.9563
895.2	11.17	0	A₂	0.9563
893.6	11.19	1.45	A₁	0.9563
874.4	11.44	22.9	B₁	0.9563
807.7	12.38	27.1	B₂	0.9563
794.7	12.58	29.2	B₁	0.9563
764.7	13.08	0	A₂	0.9563
748.9	13.35	80.4	B₁	0.9563
730.1	13.7	0	A₂	0.9563
728.5	13.73	0.786	A₁	0.9563
656	15.24	1.11	A₁	0.9563
613.7	16.29	3.09	A₁	0.9563
596.8	16.76	14.1	B₂	0.9563
553.7	18.06	0.242	B₁	0.9563
508.5	19.67	0.313	B₂	0.9563
481.7	20.76	0	A₂	0.9563
456	21.93	0	A₂	0.9563
451.7	22.14	10.2	B₁	0.9563
402.4	24.85	0.905	B₂	0.9563
395.7	25.27	0.0063	A₁	0.9563
384.6	26	2.99	B₁	0.9563
265	37.74	3.47	B₁	0.9563
233.9	42.76	1.85	A₁	0.9563
221.2	45.21	0	A₂	0.9563
116.4	85.94	0	A₂	0.9563
86.91	115.1	4.24	B₁	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