NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3127	3.198	7.083	A	0.9595
3120	3.205	10.51	A	0.9595
3112	3.213	4.399	A	0.9595
3108	3.218	3.053	A	0.9595
3102	3.224	60	A	0.9595
3098	3.228	36.74	A	0.9595
3088	3.239	4.134	A	0.9595
3080	3.246	8.554	A	0.9595
3080	3.247	64.92	A	0.9595
3075	3.252	24.7	A	0.9595
3074	3.254	50.8	A	0.9595
3071	3.256	40.22	A	0.9595
3062	3.266	18.18	A	0.9595
3059	3.269	2.074	A	0.9595
3058	3.27	1.245	A	0.9595
3057	3.271	18.7	A	0.9595
3055	3.274	2.171	A	0.9595
3053	3.276	0.573	A	0.9595
3051	3.278	4.745	A	0.9595
1588	6.297	1.09	A	0.9523
1582	6.319	0.6726	A	0.9523
1577	6.342	1.113	A	0.9523
1562	6.401	1.782	A	0.9523
1551	6.449	0.1747	A	0.9523
1540	6.493	5.11	A	0.9523
1534	6.52	6.961	A	0.9523
1527	6.548	7.117	A	0.9523
1519	6.581	0.8402	A	0.9523
1510	6.621	4.822	A	0.9523
1506	6.642	4.233	A	0.9523
1484	6.737	3.226	A	0.9523
1472	6.794	8.009	A	0.9523
1466	6.821	17.2	A	0.9523
1446	6.917	0.8547	A	0.9523
1441	6.941	3.136	A	0.9523
1439	6.95	9.227	A	0.9523
1426	7.011	31.09	A	0.9523
1411	7.087	5.443	A	0.9523
1395	7.168	0.3009	A	0.9523
1374	7.275	9.58	A	0.9523
1363	7.334	2.166	A	0.9523
1346	7.427	3.049	A	0.9523
1337	7.482	0.0363	A	0.9523
1328	7.532	1.01	A	0.9523
1318	7.587	0.6111	A	0.9523
1309	7.639	0.7054	A	0.9523
1301	7.685	0.5579	A	0.9523
1300	7.693	3.453	A	0.9523
1291	7.745	0.4094	A	0.9523
1276	7.835	0.929	A	0.9523
1261	7.933	0.2796	A	0.9523
1248	8.012	2.265	A	0.9523
1244	8.04	2.317	A	0.9523
1230	8.129	7.062	A	0.9523
1222	8.186	0.8642	A	0.9523
1214	8.237	1.182	A	0.9523
1200	8.337	0.8945	A	0.9523
1190	8.401	1.526	A	0.9523
1184	8.442	1.446	A	0.9523
1180	8.476	1.146	A	0.9523
1178	8.492	0.3506	A	0.9523
1167	8.566	1.264	A	0.9523
1158	8.636	1.098	A	0.9523
1145	8.736	0.2155	A	0.9523
1128	8.866	1.95	A	0.9523
1109	9.014	1.034	A	0.9523
1099	9.098	0.3435	A	0.9523
1088	9.188	2.911	A	0.9523
1061	9.424	2.478	A	0.9523
1057	9.458	0.8525	A	0.9563
1045	9.569	1.514	A	0.9563
1043	9.584	3.101	A	0.9563
1028	9.728	1.632	A	0.9563
1009	9.912	0.0909	A	0.9563
1003	9.972	1.161	A	0.9563
995.6	10.04	0.6686	A	0.9563
989	10.11	0.2239	A	0.9563
982.9	10.17	0.057	A	0.9563
977.5	10.23	1.333	A	0.9563
967.6	10.33	1.557	A	0.9563
962.2	10.39	0.7018	A	0.9563
951.1	10.51	2.627	A	0.9563
940.3	10.63	0.6472	A	0.9563
930.9	10.74	0.2959	A	0.9563
903	11.07	2.169	A	0.9563
878	11.39	8.519	A	0.9563
871.9	11.47	7.145	A	0.9563
870.6	11.49	4.125	A	0.9563
861.6	11.61	1.145	A	0.9563
851.1	11.75	40.58	A	0.9563
828.4	12.07	5.407	A	0.9563
824.4	12.13	6.206	A	0.9563
813.4	12.29	5.258	A	0.9563
802.7	12.46	7.566	A	0.9563
797.9	12.53	0.1984	A	0.9563
790.3	12.65	0.3676	A	0.9563
781.8	12.79	2.03	A	0.9563
776.7	12.88	4.854	A	0.9563
760.2	13.15	4.003	A	0.9563
757.1	13.21	63.24	A	0.9563
754.5	13.25	2.103	A	0.9563
748.5	13.36	118.9	A	0.9563
736.9	13.57	0.703	A	0.9563
728.5	13.73	6.346	A	0.9563
724.9	13.8	17.45	A	0.9563
690.1	14.49	12.37	A	0.9563
678.1	14.75	8.778	A	0.9563
659.3	15.17	1.82	A	0.9563
643.1	15.55	4.591	A	0.9563
630.5	15.86	3.399	A	0.9563
623.1	16.05	0.2823	A	0.9563
616.6	16.22	3.861	A	0.9563
609.2	16.41	1.894	A	0.9563
590.3	16.94	1.662	A	0.9563
577.4	17.32	6.435	A	0.9563
560.8	17.83	0.628	A	0.9563
559.7	17.87	2.025	A	0.9563
544.1	18.38	0.7824	A	0.9563
536.9	18.63	0.5808	A	0.9563
523.8	19.09	0.1351	A	0.9563
510.7	19.58	0.4659	A	0.9563
500.9	19.96	0.1712	A	0.9563
478.4	20.9	1.284	A	0.9563
469.7	21.29	0.1068	A	0.9563
459.8	21.75	2.083	A	0.9563
449.3	22.25	1.221	A	0.9563
438.8	22.79	1.84	A	0.9563
432.7	23.11	3.487	A	0.9563
412.7	24.23	4.139	A	0.9563
394.5	25.35	1.068	A	0.9563
384.1	26.04	1.636	A	0.9563
375.9	26.6	0.8982	A	0.9563
337.5	29.63	0.908	A	0.9563
316.5	31.59	0.4738	A	0.9563
289.2	34.58	0.3538	A	0.9563
278	35.97	1.146	A	0.9563
274	36.5	0.2947	A	0.9563
233.2	42.89	0.4311	A	0.9563
223.2	44.8	0.4262	A	0.9563
201.7	49.57	0.6031	A	0.9563
196.5	50.88	4.277	A	0.9563
169.4	59.02	0.4055	A	0.9563
147.8	67.64	0.5679	A	0.9563
128.8	77.66	0.1753	A	0.9563
100.5	99.49	0.489	A	0.9563
88.1	113.5	0.3159	A	0.9563
74.54	134.2	0.0224	A	0.9563
60.57	165.1	0.1453	A	0.9563
33.81	295.8	0.0038	A	0.9563
26.24	381.1	0.0854	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