NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3148	3.177	3.392	A	0.9595
3113	3.212	5.162	A	0.9595
3110	3.215	55.62	A	0.9595
3100	3.226	41.46	A	0.9595
3096	3.229	12.59	A	0.9595
3091	3.236	0.7509	A	0.9595
3080	3.247	72.09	A	0.9595
3079	3.248	3.898	A	0.9595
3074	3.253	22.65	A	0.9595
3073	3.254	31.85	A	0.9595
3072	3.255	76.88	A	0.9595
3070	3.257	22.87	A	0.9595
3062	3.266	15.04	A	0.9595
3059	3.269	1.416	A	0.9595
3058	3.27	0.7393	A	0.9595
3055	3.273	5.535	A	0.9595
3053	3.275	1.377	A	0.9595
3052	3.277	7.79	A	0.9595
3049	3.28	1.832	A	0.9595
1592	6.282	0.295	A	0.9523
1588	6.296	2.155	A	0.9523
1584	6.313	0.5281	A	0.9523
1576	6.344	0.1553	A	0.9523
1555	6.431	0.0565	A	0.9523
1543	6.48	0.1884	A	0.9523
1538	6.503	3.184	A	0.9523
1530	6.534	14.75	A	0.9523
1513	6.609	3.578	A	0.9523
1511	6.619	1.394	A	0.9523
1502	6.659	3.032	A	0.9523
1493	6.7	28.93	A	0.9523
1482	6.75	16.77	A	0.9523
1455	6.874	0.3573	A	0.9523
1447	6.91	1.279	A	0.9523
1441	6.939	9.495	A	0.9523
1437	6.958	12.43	A	0.9523
1428	7.004	9.681	A	0.9523
1421	7.038	19.77	A	0.9523
1410	7.092	0.8109	A	0.9523
1384	7.227	7.342	A	0.9523
1362	7.343	1.986	A	0.9523
1352	7.396	0.2098	A	0.9523
1341	7.455	0.4499	A	0.9523
1329	7.524	4.111	A	0.9523
1317	7.592	0.1972	A	0.9523
1311	7.629	0.0104	A	0.9523
1307	7.65	0.9778	A	0.9523
1304	7.67	1.078	A	0.9523
1297	7.708	2.915	A	0.9523
1295	7.719	2.07	A	0.9523
1278	7.823	2.025	A	0.9523
1252	7.987	1.648	A	0.9523
1244	8.038	1.547	A	0.9523
1236	8.093	0.1248	A	0.9523
1217	8.215	1.838	A	0.9523
1208	8.275	0.4886	A	0.9523
1206	8.293	3.7	A	0.9523
1201	8.326	3.409	A	0.9523
1187	8.426	1.483	A	0.9523
1183	8.451	2.817	A	0.9523
1181	8.471	1.784	A	0.9523
1178	8.492	0.1966	A	0.9523
1168	8.565	0.884	A	0.9523
1142	8.76	1.806	A	0.9523
1129	8.859	0.0927	A	0.9523
1115	8.966	1.406	A	0.9523
1100	9.088	0.0684	A	0.9523
1089	9.18	2.564	A	0.9523
1060	9.437	1.885	A	0.9563
1054	9.492	3.341	A	0.9563
1047	9.553	0.8078	A	0.9563
1040	9.613	0.3767	A	0.9563
1031	9.701	0.8309	A	0.9563
1003	9.972	1.01	A	0.9563
992.2	10.08	1.076	A	0.9563
983.6	10.17	0.0221	A	0.9563
980.3	10.2	0.0331	A	0.9563
977.6	10.23	0.5058	A	0.9563
967.9	10.33	0.2716	A	0.9563
964.6	10.37	0.4751	A	0.9563
942.2	10.61	3.429	A	0.9563
934.5	10.7	0.0713	A	0.9563
934	10.71	0.4464	A	0.9563
920.7	10.86	3.433	A	0.9563
887.9	11.26	9.126	A	0.9563
885.9	11.29	32.42	A	0.9563
872.7	11.46	2.549	A	0.9563
869	11.51	0.1981	A	0.9563
862.7	11.59	1.826	A	0.9563
855.8	11.68	1.159	A	0.9563
848.4	11.79	35.47	A	0.9563
816.5	12.25	4.04	A	0.9563
810.2	12.34	5.082	A	0.9563
795.8	12.57	0.6916	A	0.9563
786.8	12.71	9.817	A	0.9563
786.4	12.72	0.1334	A	0.9563
774.1	12.92	0.5198	A	0.9563
765.7	13.06	9.941	A	0.9563
762.7	13.11	3.275	A	0.9563
756.4	13.22	8.951	A	0.9563
754.1	13.26	122.8	A	0.9563
748.2	13.37	5.641	A	0.9563
735.8	13.59	5.258	A	0.9563
717.9	13.93	25.76	A	0.9563
704	14.21	2.858	A	0.9563
693.2	14.43	1.289	A	0.9563
690.9	14.47	0.4939	A	0.9563
661.4	15.12	0.3668	A	0.9563
648.5	15.42	0.0138	A	0.9563
631.4	15.84	2.128	A	0.9563
629.8	15.88	1.317	A	0.9563
624.4	16.02	1.907	A	0.9563
602.3	16.6	4.256	A	0.9563
584.7	17.1	2.49	A	0.9563
573.5	17.44	6.484	A	0.9563
564.1	17.73	1.126	A	0.9563
556.7	17.96	1.508	A	0.9563
555.6	18	1.871	A	0.9563
543.2	18.41	2.248	A	0.9563
533.2	18.75	1.027	A	0.9563
509.2	19.64	0.169	A	0.9563
491	20.37	0.5558	A	0.9563
474.4	21.08	2.193	A	0.9563
461.3	21.68	0.57	A	0.9563
454.7	21.99	0.3037	A	0.9563
436.2	22.93	3.006	A	0.9563
427.6	23.39	1.302	A	0.9563
426.2	23.46	2.561	A	0.9563
413.7	24.17	0.877	A	0.9563
403.2	24.8	0.5987	A	0.9563
372.2	26.87	1.457	A	0.9563
360.3	27.76	0.1298	A	0.9563
347.4	28.79	0.5369	A	0.9563
316.6	31.58	0.7937	A	0.9563
289.6	34.53	0.1447	A	0.9563
274.4	36.44	0.2571	A	0.9563
262	38.17	0.6336	A	0.9563
256.1	39.05	0.1009	A	0.9563
210.7	47.45	0.7235	A	0.9563
194.5	51.42	2.089	A	0.9563
177	56.49	0.7771	A	0.9563
169.7	58.92	0.4202	A	0.9563
147.8	67.68	0.4059	A	0.9563
104.4	95.76	0.7658	A	0.9563
98.79	101.2	0.4217	A	0.9563
76.57	130.6	0.0902	A	0.9563
65.06	153.7	0.1198	A	0.9563
49.69	201.3	0.0378	A	0.9563
34.02	293.9	0.1077	A	0.9563
18.43	542.5	0.0129	A	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "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
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "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