NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3121	3.204	6.083	A	0.9595
3104	3.222	51.36	A	0.9595
3101	3.225	2.989	A	0.9595
3089	3.237	24.03	A	0.9595
3081	3.245	43.81	A	0.9595
3081	3.246	40.63	A	0.9595
3078	3.249	20.57	A	0.9595
3072	3.255	29.94	A	0.9595
3072	3.255	89.45	A	0.9595
3069	3.258	21.73	A	0.9595
3065	3.263	8.812	A	0.9595
3062	3.266	12.42	A	0.9595
3062	3.266	5.48	A	0.9595
3055	3.273	7.68	A	0.9595
3051	3.277	6.72	A	0.9595
3051	3.277	2.717	A	0.9595
3050	3.278	2.263	A	0.9595
3050	3.279	3.336	A	0.9595
3048	3.281	1.468	A	0.9595
1601	6.245	2.884	A	0.9523
1588	6.298	1.863	A	0.9523
1588	6.298	2.525	A	0.9523
1574	6.352	3.08	A	0.9523
1560	6.411	2.569	A	0.9523
1546	6.468	3.759	A	0.9523
1536	6.509	4.193	A	0.9523
1526	6.551	4.068	A	0.9523
1517	6.594	6.141	A	0.9523
1509	6.627	0.2164	A	0.9523
1493	6.699	6.797	A	0.9523
1486	6.73	2.354	A	0.9523
1474	6.783	20.8	A	0.9523
1471	6.8	7.809	A	0.9523
1447	6.912	0.0879	A	0.9523
1435	6.967	8.619	A	0.9523
1431	6.989	0.311	A	0.9523
1419	7.046	1.292	A	0.9523
1414	7.072	9.75	A	0.9523
1410	7.09	5.05	A	0.9523
1378	7.257	4.204	A	0.9523
1365	7.328	1.062	A	0.9523
1353	7.394	4.509	A	0.9523
1341	7.455	0.9908	A	0.9523
1336	7.483	3.386	A	0.9523
1331	7.513	4.235	A	0.9523
1320	7.576	0.4971	A	0.9523
1314	7.608	0.3573	A	0.9523
1313	7.619	0.4964	A	0.9523
1300	7.694	1.282	A	0.9523
1297	7.713	2.681	A	0.9523
1270	7.871	0.1741	A	0.9523
1263	7.917	1.432	A	0.9523
1240	8.062	2.058	A	0.9523
1232	8.119	1.537	A	0.9523
1215	8.227	3.598	A	0.9523
1213	8.242	4.852	A	0.9523
1207	8.282	5.373	A	0.9523
1199	8.342	1.104	A	0.9523
1195	8.371	3.968	A	0.9523
1183	8.45	1.153	A	0.9523
1175	8.508	0.8127	A	0.9523
1170	8.548	0.0888	A	0.9523
1160	8.619	0.1001	A	0.9523
1157	8.644	6.179	A	0.9523
1145	8.732	0.9039	A	0.9523
1136	8.803	0.5142	A	0.9523
1127	8.873	1.602	A	0.9523
1089	9.185	1.289	A	0.9523
1074	9.31	0.2931	A	0.9523
1061	9.425	0.7153	A	0.9523
1039	9.624	5.047	A	0.9563
1027	9.733	3.351	A	0.9563
998.4	10.02	0.7479	A	0.9563
994.1	10.06	1.357	A	0.9563
983.2	10.17	0.0546	A	0.9563
972.6	10.28	0.3534	A	0.9563
965.1	10.36	0.8616	A	0.9563
963.9	10.37	0.6131	A	0.9563
954.6	10.48	0.7205	A	0.9563
950.8	10.52	0.9366	A	0.9563
942.7	10.61	1.862	A	0.9563
936.7	10.68	0.9759	A	0.9563
911.5	10.97	21.1	A	0.9563
903.7	11.07	2.674	A	0.9563
887	11.27	44.73	A	0.9563
879.4	11.37	8.675	A	0.9563
873.9	11.44	0.2659	A	0.9563
870.2	11.49	1.507	A	0.9563
847	11.81	0.645	A	0.9563
842.8	11.86	12.43	A	0.9563
833.8	11.99	45.86	A	0.9563
827.2	12.09	5.79	A	0.9563
819.7	12.2	6.8	A	0.9563
805.6	12.41	2.104	A	0.9563
794.9	12.58	8.413	A	0.9563
788	12.69	1.822	A	0.9563
784.2	12.75	0.5444	A	0.9563
781.6	12.79	8.827	A	0.9563
756.9	13.21	27.16	A	0.9563
748.8	13.36	53.22	A	0.9563
747.4	13.38	0.3966	A	0.9563
744.1	13.44	27.58	A	0.9563
738.5	13.54	2.272	A	0.9563
732.2	13.66	3.869	A	0.9563
704.3	14.2	0.7166	A	0.9563
700.4	14.28	6.04	A	0.9563
697.5	14.34	0.786	A	0.9563
667.7	14.98	0.2691	A	0.9563
649.4	15.4	6.674	A	0.9563
643.9	15.53	3.67	A	0.9563
631.8	15.83	6.483	A	0.9563
605	16.53	2.557	A	0.9563
596.5	16.76	7.606	A	0.9563
591.2	16.91	1.909	A	0.9563
585	17.09	0.3427	A	0.9563
574.9	17.4	2.826	A	0.9563
551.8	18.12	2.627	A	0.9563
537.5	18.61	6.329	A	0.9563
527.3	18.97	7.121	A	0.9563
517.9	19.31	3.707	A	0.9563
514.4	19.44	3.519	A	0.9563
492.5	20.3	0.4464	A	0.9563
486.3	20.56	0.155	A	0.9563
480.1	20.83	1.419	A	0.9563
465	21.51	2.253	A	0.9563
457	21.88	2.265	A	0.9563
435.6	22.96	1.328	A	0.9563
419.3	23.85	1.523	A	0.9563
409	24.45	0.3915	A	0.9563
394.2	25.37	1.667	A	0.9563
376.6	26.55	1.244	A	0.9563
350.1	28.56	0.4346	A	0.9563
332.9	30.04	0.1973	A	0.9563
312.3	32.02	0.0798	A	0.9563
286	34.96	1.056	A	0.9563
267.5	37.38	0.7279	A	0.9563
255.6	39.13	0.9941	A	0.9563
249.8	40.03	1.388	A	0.9563
226.5	44.15	0.7177	A	0.9563
218.1	45.86	0.8273	A	0.9563
188.2	53.15	0.4316	A	0.9563
155.4	64.33	0.1048	A	0.9563
129.8	77.07	0.2938	A	0.9563
112.1	89.17	0.5614	A	0.9563
103	97.12	0.6436	A	0.9563
82.91	120.6	0.0546	A	0.9563
71.35	140.2	0.0521	A	0.9563
61.97	161.4	0.11	A	0.9563
34.97	285.9	0.1663	A	0.9563
20.91	478.2	0.0356	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