NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3090	3.236	0.1198	A₁	0.9595
3089	3.237	32.73	?A	0.9595
3089	3.237	32.78	?A	0.9595
3088	3.238	0	A₂	0.9595
3088	3.239	0.0125	A₁	0.9595
3087	3.239	0.1048	B₁	0.9595
3073	3.254	0.0175	B₂	0.9595
3073	3.255	0	A₂	0.9595
3073	3.255	0	A₁	0.9595
3071	3.256	1.038	B₁	0.9595
3071	3.256	0.9182	B₂	0.9595
3070	3.257	0	A₂	0.9595
1657	6.035	0.0001	A₂	0.9523
1585	6.309	43.04	B₁	0.9523
1583	6.319	46.7	B₂	0.9523
1576	6.346	0.304	A₁	0.9523
1572	6.359	0.2107	A₁	0.9523
1517	6.592	0	A₂	0.9523
1512	6.614	0.1406	B₂	0.9523
1493	6.697	0	A₂	0.9523
1484	6.737	1.677	B₁	0.9523
1482	6.748	2.056	B₂	0.9523
1442	6.933	1.292	B₁	0.9523
1436	6.964	0.0573	A₁	0.9523
1429	6.997	0	A₂	0.9523
1417	7.058	0.0102	B₂	0.9523
1392	7.184	0.6081	?B	0.9523
1386	7.215	0.0001	?B	0.9523
1374	7.279	0.3347	A₁	0.9523
1372	7.289	0.069	?A	0.9523
1371	7.296	0.0237	?A	0.9523
1338	7.475	0.6118	A₁	0.9523
1304	7.671	0.9839	B₁	0.9523
1298	7.707	21.25	B₁	0.9523
1297	7.71	20.61	B₂	0.9523
1242	8.053	0	A₂	0.9523
1224	8.173	0	A₂	0.9523
1219	8.205	0.2429	A₁	0.9523
1217	8.22	0.0015	A₁	0.9523
1208	8.278	0.5961	B₁	0.9523
1206	8.294	1.149	B₂	0.9523
1174	8.521	0.4823	B₁	0.9523
1165	8.587	0	?B	0.9523
1164	8.589	0.0012	?B	0.9523
1155	8.66	0.0146	B₂	0.9523
1150	8.696	0.3941	B₁	0.9523
1135	8.807	6.324	B₁	0.9523
1135	8.812	5.779	B₂	0.9523
1015	9.851	0.1823	A₁	0.9563
1012	9.882	0	A₂	0.9563
997.9	10.02	0.0005	B₂	0.9563
992	10.08	0.0317	A₁	0.9563
990.4	10.1	0	A₂	0.9563
980.2	10.2	0.0235	B₂	0.9563
979.3	10.21	0.0243	B₁	0.9563
972.1	10.29	0.3064	A₁	0.9563
971.2	10.3	0	A₂	0.9563
925	10.81	0	A₂	0.9563
879.8	11.37	180	A₁	0.9563
870.5	11.49	0.0001	A₂	0.9563
857.3	11.66	0.0128	B₂	0.9563
856.9	11.67	0.1064	B₁	0.9563
810.4	12.34	0.0402	A₁	0.9563
805.3	12.42	0	A₂	0.9563
798.3	12.53	6.818	?A	0.9563
797.3	12.54	5.944	?A	0.9563
776.7	12.88	0.0231	B₁	0.9563
766.8	13.04	1.659	?A	0.9563
765.5	13.06	1.596	?A	0.9563
705.5	14.18	0.6588	A₁	0.9563
687.8	14.54	0.0015	B₂	0.9563
676.4	14.78	0	?B	0.9563
675.9	14.79	0.0136	?B	0.9563
665.1	15.03	0.0002	B₂	0.9563
646.5	15.47	0.1499	B₁	0.9563
643.8	15.53	0.0737	B₂	0.9563
636.4	15.71	0	A₂	0.9563
604	16.56	0	A₂	0.9563
548.5	18.23	44.6	A₁	0.9563
547.3	18.27	0.0047	B₂	0.9563
515	19.42	0	A₂	0.9563
488.8	20.46	0.0186	?C	0.9563
488.5	20.47	0.0003	?C	0.9563
487.1	20.53	3.771	?C	0.9563
470.2	21.27	0.0016	B₁	0.9563
464	21.55	0.051	A₁	0.9563
442.7	22.59	0.2975	B₁	0.9563
436.8	22.89	0.0866	B₂	0.9563
378.7	26.41	3.008	B₁	0.9563
377.5	26.49	2.719	B₂	0.9563
367.9	27.18	0.0207	B₂	0.9563
359.5	27.82	0.0119	?B	0.9563
359.4	27.82	0	?B	0.9563
293.8	34.04	0.5428	B₁	0.9563
293.1	34.11	0	A₂	0.9563
286.7	34.89	0.141	A₁	0.9563
278.7	35.88	0.165	B₂	0.9563
218.7	45.72	0.0061	B₂	0.9563
175.3	57.03	1.01	A₁	0.9563
160.2	62.43	0.0002	B₁	0.9563
97.4	102.7	1.423	A₁	0.9563
93.6	106.8	0	A₂	0.9563
86.25	115.9	0.0326	A₁	0.9563
79.45	125.9	2.067	?A	0.9563
49.64	201.5	1.377	?A	0.9563

Vibrations

Note(s):

# becke3lyp/chkbas scfcyc=256 freq
# guess=check geom=check scf=(vshi t=10,conver=8)

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