NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3078	3.248	0.6055	A₁	0.9595
3074	3.253	102.5	B₂	0.9595
3073	3.254	161.2	A₁	0.9595
3058	3.27	5.748	B₂	0.9595
3056	3.273	49.56	A₁	0.9595
3047	3.282	9.011	B₂	0.9595
3039	3.29	27.52	A₁	0.9595
3033	3.297	109.1	B₂	0.9595
3028	3.302	56.41	A₁	0.9595
3010	3.322	40.69	B₂	0.9595
3007	3.325	0.2144	A₁	0.9595
3006	3.326	150.1	B₂	0.9595
1559	6.416	67.99	A₁	0.9523
1548	6.458	14.9	B₂	0.9523
1516	6.596	7.739	A₁	0.9523
1494	6.694	57.6	A₁	0.9523
1494	6.695	77.95	B₂	0.9523
1480	6.755	217.5	B₂	0.9523
1464	6.83	9.029	A₁	0.9523
1436	6.965	42.75	B₂	0.9523
1430	6.991	7.234	A₁	0.9523
1408	7.102	9.27	A₁	0.9523
1392	7.184	95.4	B₂	0.9523
1358	7.364	26.4	B₂	0.9523
1348	7.418	21.87	A₁	0.9523
1300	7.693	10.8	A₁	0.9523
1286	7.779	139.3	B₂	0.9523
1273	7.857	78.56	A₁	0.9523
1270	7.871	487.7	B₂	0.9523
1259	7.946	4.067	A₁	0.9523
1230	8.127	214.5	B₂	0.9523
1205	8.3	93.45	A₁	0.9523
1166	8.578	4.494	A₁	0.9523
1156	8.652	21.28	A₁	0.9523
1144	8.74	276.8	B₂	0.9523
1125	8.891	199.5	B₂	0.9523
1074	9.315	60	B₂	0.9523
1073	9.316	8.211	A₁	0.9523
1049	9.532	18.53	A₁	0.9563
1043	9.588	0.2071	B₂	0.9563
1019	9.815	0.1283	B₂	0.9563
1005	9.951	29.19	A₁	0.9563
1000	9.999	0.5207	B₂	0.9563
967.8	10.33	40.69	A₁	0.9563
921.4	10.85	0	A₂	0.9563
920.5	10.86	0.0982	B₁	0.9563
903.7	11.07	0	A₂	0.9563
883.8	11.31	1.546	B₁	0.9563
866.6	11.54	4.955	B₁	0.9563
845.7	11.83	0	A₂	0.9563
800.3	12.5	0	A₂	0.9563
787.2	12.7	416.5	B₂	0.9563
779.5	12.83	6.341	B₁	0.9563
772.6	12.94	0	A₂	0.9563
764.8	13.07	10.83	A₁	0.9563
727.7	13.74	0	A₂	0.9563
715.9	13.97	2.502	B₁	0.9563
706.9	14.15	0	A₂	0.9563
692.2	14.45	152.3	B₁	0.9563
682	14.66	0.642	A₁	0.9563
680	14.71	1.201	B₁	0.9563
658.9	15.18	0	A₂	0.9563
648.9	15.41	263.2	B₂	0.9563
619.2	16.15	2.885	A₁	0.9563
600.1	16.66	8.842	B₂	0.9563
560	17.86	0	A₂	0.9563
551.4	18.13	2.765	B₂	0.9563
515.7	19.39	1.147	B₁	0.9563
513.4	19.48	0	A₂	0.9563
490.6	20.38	1083	B₂	0.9563
427.3	23.4	0.331	B₁	0.9563
410.9	24.34	0.4722	A₁	0.9563
402.4	24.85	8.125	B₁	0.9563
400.3	24.98	0.1487	A₁	0.9563
390.4	25.61	0	A₂	0.9563
268.8	37.2	178.4	B₂	0.9563
256.7	38.95	0	A₂	0.9563
253	39.52	4.269	A₁	0.9563
253	39.53	0.0079	B₁	0.9563
209.6	47.7	592.3	B₂	0.9563
120.1	83.26	0.5095	B₁	0.9563
75.34	132.7	0	A₂	0.9563
55.69	179.6	0.0122	B₁	0.9563
14.9	671.1	0	A₂	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re 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