NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3082	3.245	5.22	A₁	0.9595
3081	3.245	71.8	B₁	0.9595
3064	3.263	72.8	B₂	0.9595
3064	3.263	0	A₂	0.9595
3050	3.279	0.698	A₁	0.9595
3049	3.279	4.47	B₁	0.9595
3045	3.284	23.2	B₂	0.9595
3045	3.284	0	A₂	0.9595
2951	3.388	2.82	A₁	0.9595
2950	3.39	34.1	B₂	0.9595
2854	3.503	10.8	B₂	0.9595
2850	3.509	45.1	A₁	0.9595
1589	6.292	0.0145	B₂	0.9523
1581	6.326	0	A₂	0.9523
1568	6.377	0.102	A₁	0.9523
1558	6.42	2.18	B₁	0.9523
1486	6.732	0.844	A₁	0.9523
1473	6.79	45.1	B₁	0.9523
1450	6.899	4.17	A₁	0.9523
1449	6.9	3	B₂	0.9523
1449	6.902	0	A₂	0.9523
1446	6.915	13.2	B₂	0.9523
1338	7.473	0	A₂	0.9523
1323	7.561	0.488	B₁	0.9523
1296	7.714	0.0001	A₁	0.9523
1289	7.758	3.42	B₂	0.9523
1247	8.021	0.329	B₁	0.9523
1244	8.041	0	A₂	0.9523
1210	8.264	12.2	B₁	0.9523
1195	8.368	0.0032	A₁	0.9523
1179	8.485	0	A₂	0.9523
1173	8.526	0	A₂	0.9523
1171	8.539	0.0002	A₁	0.9523
1171	8.541	0.267	B₁	0.9523
1161	8.611	1.29	B₂	0.9523
1158	8.635	3.45	B₁	0.9523
1116	8.957	3.02	B₂	0.9523
1076	9.289	0	A₂	0.9523
1032	9.686	3.09	B₁	0.9563
1032	9.689	1.03	A₁	0.9563
983.7	10.17	0.0501	B₂	0.9563
981.7	10.19	0	A₂	0.9563
966.5	10.35	0.484	B₂	0.9563
959.3	10.42	6.9	A₁	0.9563
936.5	10.68	0.2	B₁	0.9563
902.4	11.08	2.88	A₁	0.9563
884.7	11.3	0.0029	B₂	0.9563
868	11.52	0	A₂	0.9563
856.5	11.68	0	A₂	0.9563
845.2	11.83	0.0025	B₂	0.9563
762.6	13.11	0.0997	B₁	0.9563
754.3	13.26	51.9	A₁	0.9563
746.9	13.39	9.83	B₁	0.9563
727.2	13.75	0	A₂	0.9563
723.8	13.82	26.9	A₁	0.9563
721	13.87	0.243	B₂	0.9563
637	15.7	0.808	B₂	0.9563
613.3	16.31	3.33	B₁	0.9563
612.7	16.32	11.8	A₁	0.9563
525.9	19.02	0	A₂	0.9563
512.2	19.52	0	A₂	0.9563
489.8	20.42	0.597	B₂	0.9563
438.9	22.78	4.04	A₁	0.9563
435.1	22.98	0.467	B₁	0.9563
372.2	26.87	0	A₂	0.9563
351.4	28.46	0.104	A₁	0.9563
293.8	34.04	0.553	B₂	0.9563
256.9	38.93	5.59	A₁	0.9563
220.4	45.38	0.863	B₁	0.9563
170.4	58.67	0.156	B₂	0.9563
119.7	83.53	0	A₂	0.9563
51.29	195	0.0394	A₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq=hpmodes geom=check guess=check
# gfprint

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