NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3120	3.205	7.773	A	0.9595
3107	3.218	4.061	A	0.9595
3099	3.227	25.97	A	0.9595
3092	3.234	37.09	A	0.9595
3080	3.247	67.72	A	0.9595
3080	3.247	56.89	A	0.9595
3074	3.253	5.477	A	0.9595
3074	3.254	45.46	A	0.9595
3069	3.258	18.85	A	0.9595
3068	3.259	37.1	A	0.9595
3062	3.266	17.71	A	0.9595
3060	3.268	11.15	A	0.9595
3057	3.271	21.22	A	0.9595
3055	3.273	2.381	A	0.9595
3054	3.275	7.875	A	0.9595
3053	3.276	0.7571	A	0.9595
3051	3.278	4.7	A	0.9595
3051	3.278	5.494	A	0.9595
3046	3.282	0.5469	A	0.9595
1600	6.25	1.549	A	0.9523
1594	6.274	1.361	A	0.9523
1585	6.309	1.96	A	0.9523
1579	6.335	1.024	A	0.9523
1560	6.41	6.028	A	0.9523
1542	6.486	5.367	A	0.9523
1533	6.523	6.199	A	0.9523
1533	6.525	1.464	A	0.9523
1521	6.575	1.436	A	0.9523
1512	6.615	9.456	A	0.9523
1499	6.67	4.244	A	0.9523
1489	6.716	21.33	A	0.9523
1470	6.805	0.4135	A	0.9523
1456	6.868	1.355	A	0.9523
1448	6.908	13	A	0.9523
1446	6.917	8.772	A	0.9523
1427	7.006	4.557	A	0.9523
1422	7.034	2.613	A	0.9523
1413	7.076	1.336	A	0.9523
1412	7.083	1.733	A	0.9523
1384	7.225	2.529	A	0.9523
1372	7.29	2.285	A	0.9523
1364	7.333	0.2817	A	0.9523
1341	7.459	3.52	A	0.9523
1336	7.486	0.0695	A	0.9523
1330	7.518	1.067	A	0.9523
1320	7.573	3.085	A	0.9523
1313	7.617	0.5706	A	0.9523
1302	7.682	3.568	A	0.9523
1292	7.742	1.102	A	0.9523
1287	7.769	0.8855	A	0.9523
1279	7.82	1.909	A	0.9523
1260	7.938	0.1443	A	0.9523
1245	8.029	1.333	A	0.9523
1231	8.121	7.549	A	0.9523
1216	8.222	1.295	A	0.9523
1215	8.234	1.052	A	0.9523
1207	8.285	12.12	A	0.9523
1202	8.322	0.9708	A	0.9523
1191	8.398	0.4641	A	0.9523
1185	8.441	1.196	A	0.9523
1179	8.481	6.341	A	0.9523
1171	8.54	0.6928	A	0.9523
1167	8.569	0.1732	A	0.9523
1158	8.634	0.3983	A	0.9523
1150	8.694	0.703	A	0.9523
1125	8.886	1.869	A	0.9523
1105	9.046	0.2688	A	0.9523
1099	9.102	1.964	A	0.9523
1088	9.194	2.948	A	0.9523
1052	9.507	0.6101	A	0.9563
1043	9.585	0.3975	A	0.9563
1033	9.68	3.857	A	0.9563
1007	9.931	0.4045	A	0.9563
996.1	10.04	0.5406	A	0.9563
985.4	10.15	0.0153	A	0.9563
975	10.26	0.5349	A	0.9563
971.8	10.29	0.0063	A	0.9563
970.7	10.3	1.688	A	0.9563
963.2	10.38	0.4928	A	0.9563
954.3	10.48	0.2219	A	0.9563
942.3	10.61	4.358	A	0.9563
918.2	10.89	0.7482	A	0.9563
906.4	11.03	5.349	A	0.9563
890.7	11.23	0.6494	A	0.9563
882.9	11.33	64.17	A	0.9563
875.9	11.42	1.801	A	0.9563
870.5	11.49	4.222	A	0.9563
866.8	11.54	0.1047	A	0.9563
863.5	11.58	6.255	A	0.9563
846.4	11.81	50.11	A	0.9563
820.8	12.18	0.3684	A	0.9563
819.6	12.2	0.8592	A	0.9563
813.3	12.3	1.008	A	0.9563
805.5	12.41	38.43	A	0.9563
795	12.58	0.809	A	0.9563
792.6	12.62	2.752	A	0.9563
779	12.84	1.453	A	0.9563
770.9	12.97	4.967	A	0.9563
762.2	13.12	7.973	A	0.9563
757.2	13.21	57.16	A	0.9563
743.8	13.44	44.85	A	0.9563
742.5	13.47	3.776	A	0.9563
740	13.51	5.245	A	0.9563
729.9	13.7	3.144	A	0.9563
714.3	14	3.575	A	0.9563
711.9	14.05	5.135	A	0.9563
683.9	14.62	7.051	A	0.9563
681.3	14.68	2.296	A	0.9563
644.4	15.52	3.553	A	0.9563
639.1	15.65	5.753	A	0.9563
622.3	16.07	1.207	A	0.9563
605.4	16.52	0.0739	A	0.9563
601.5	16.63	2.069	A	0.9563
572.7	17.46	1.269	A	0.9563
560.5	17.84	0.6094	A	0.9563
546.4	18.3	1.135	A	0.9563
545.7	18.32	5.177	A	0.9563
535.5	18.67	0.9729	A	0.9563
523.8	19.09	1.574	A	0.9563
520.5	19.21	0.4586	A	0.9563
505.3	19.79	0.519	A	0.9563
499.4	20.03	0.3447	A	0.9563
493.5	20.26	1.885	A	0.9563
481.2	20.78	0.6928	A	0.9563
463.1	21.59	0.3127	A	0.9563
459	21.79	2.05	A	0.9563
435.6	22.96	5.231	A	0.9563
431.7	23.16	5.216	A	0.9563
422.7	23.66	2.863	A	0.9563
399.1	25.06	1.065	A	0.9563
377.6	26.48	2.636	A	0.9563
369.9	27.03	0.2887	A	0.9563
360	27.78	1.15	A	0.9563
319.8	31.27	0.2792	A	0.9563
299.1	33.44	0.0246	A	0.9563
269.7	37.07	1.063	A	0.9563
262.1	38.15	0.442	A	0.9563
246.4	40.58	1.169	A	0.9563
209.9	47.65	2.355	A	0.9563
184.1	54.32	3.168	A	0.9563
177.1	56.48	0.2774	A	0.9563
172.2	58.06	0.8664	A	0.9563
148.3	67.45	0.0412	A	0.9563
134.6	74.3	0.0592	A	0.9563
108.8	91.93	0.1658	A	0.9563
87.26	114.6	0.1237	A	0.9563
72.26	138.4	0.0844	A	0.9563
52.12	191.9	0.0962	A	0.9563
32.72	305.6	0.0011	A	0.9563
21.46	466.1	0.088	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