NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3082	3.245	5.218	A₁	0.9595
3081	3.245	71.77	B₁	0.9595
3064	3.263	72.76	B₂	0.9595
3064	3.263	0	A₂	0.9595
3050	3.279	0.6982	A₁	0.9595
3049	3.279	4.469	B₁	0.9595
3045	3.284	23.22	B₂	0.9595
3045	3.284	0	A₂	0.9595
2951	3.388	2.816	A₁	0.9595
2950	3.39	34.13	B₂	0.9595
2854	3.503	10.85	B₂	0.9595
2850	3.509	45.14	A₁	0.9595
1589	6.292	0.0145	B₂	0.9523
1581	6.326	0	A₂	0.9523
1568	6.377	0.1023	A₁	0.9523
1558	6.42	2.18	B₁	0.9523
1486	6.732	0.8443	A₁	0.9523
1473	6.79	45.11	B₁	0.9523
1450	6.899	4.169	A₁	0.9523
1449	6.9	3.005	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	0.4885	B₁	0.9523
1296	7.714	0.0001	A₁	0.9523
1289	7.758	3.415	B₂	0.9523
1247	8.021	0.3289	B₁	0.9523
1244	8.041	0	A₂	0.9523
1210	8.264	12.18	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	0.2673	B₁	0.9523
1161	8.611	1.292	B₂	0.9523
1158	8.635	3.452	B₁	0.9523
1116	8.957	3.022	B₂	0.9523
1076	9.289	0	A₂	0.9523
1032	9.686	3.092	B₁	0.9563
1032	9.689	1.028	A₁	0.9563
983.7	10.17	0.0501	B₂	0.9563
981.7	10.19	0	A₂	0.9563
966.5	10.35	0.4841	B₂	0.9563
959.3	10.42	6.902	A₁	0.9563
936.5	10.68	0.2002	B₁	0.9563
902.4	11.08	2.882	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	51.93	A₁	0.9563
746.9	13.39	9.833	B₁	0.9563
727.2	13.75	0	A₂	0.9563
723.8	13.82	26.9	A₁	0.9563
721	13.87	0.2427	B₂	0.9563
637	15.7	0.8085	B₂	0.9563
613.3	16.31	3.33	B₁	0.9563
612.7	16.32	11.83	A₁	0.9563
525.9	19.02	0	A₂	0.9563
512.2	19.52	0	A₂	0.9563
489.8	20.42	0.5971	B₂	0.9563
438.9	22.78	4.037	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	0.5534	B₂	0.9563
256.9	38.93	5.59	A₁	0.9563
220.4	45.38	0.8634	B₁	0.9563
170.4	58.67	0.1561	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:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS