NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3121	3.204	10.62	A	0.9595
3116	3.21	14.28	A	0.9595
3106	3.22	3.808	A	0.9595
3097	3.229	43.8	A	0.9595
3089	3.237	26.41	A	0.9595
3084	3.243	56.26	A	0.9595
3079	3.248	42.55	A	0.9595
3078	3.249	13.79	A	0.9595
3076	3.251	23.04	A	0.9595
3074	3.253	48.96	A	0.9595
3071	3.256	34.91	A	0.9595
3068	3.26	21.42	A	0.9595
3062	3.266	11.48	A	0.9595
3059	3.269	0.6186	A	0.9595
3056	3.272	9.352	A	0.9595
3053	3.276	9.795	A	0.9595
3053	3.276	0.202	A	0.9595
3050	3.279	0.6338	A	0.9595
3048	3.28	4.53	A	0.9595
1605	6.231	0.5837	A	0.9523
1582	6.32	0.6405	A	0.9523
1578	6.336	3.031	A	0.9523
1575	6.348	2.163	A	0.9523
1542	6.484	0.7282	A	0.9523
1542	6.486	0.2956	A	0.9523
1528	6.544	10.38	A	0.9523
1527	6.549	3.264	A	0.9523
1519	6.583	14.91	A	0.9523
1508	6.631	1.895	A	0.9523
1501	6.661	4.692	A	0.9523
1486	6.731	24.54	A	0.9523
1473	6.789	11.08	A	0.9523
1463	6.837	4.192	A	0.9523
1455	6.873	2.391	A	0.9523
1438	6.953	8.294	A	0.9523
1432	6.984	0.7758	A	0.9523
1422	7.032	18.68	A	0.9523
1416	7.061	3.933	A	0.9523
1390	7.192	4.529	A	0.9523
1380	7.245	1.834	A	0.9523
1373	7.285	0.4008	A	0.9523
1355	7.38	1.825	A	0.9523
1351	7.399	1.502	A	0.9523
1342	7.454	2.084	A	0.9523
1322	7.562	0.8036	A	0.9523
1318	7.587	5.839	A	0.9523
1307	7.651	0.5902	A	0.9523
1293	7.733	1.866	A	0.9523
1290	7.755	0.1718	A	0.9523
1286	7.777	3.464	A	0.9523
1279	7.821	0.5715	A	0.9523
1255	7.968	3.072	A	0.9523
1244	8.036	2.008	A	0.9523
1235	8.095	1.549	A	0.9523
1231	8.127	0.4059	A	0.9523
1219	8.202	6.694	A	0.9523
1213	8.243	1.48	A	0.9523
1195	8.366	2.658	A	0.9523
1183	8.455	0.2468	A	0.9523
1182	8.462	0.6807	A	0.9523
1176	8.505	1.184	A	0.9523
1169	8.555	0.6956	A	0.9523
1166	8.576	0.2921	A	0.9523
1148	8.71	5.241	A	0.9523
1136	8.799	1.615	A	0.9523
1111	9.002	0.1596	A	0.9523
1109	9.016	0.0481	A	0.9523
1088	9.193	2.303	A	0.9523
1065	9.39	0.1849	A	0.9523
1051	9.514	3.541	A	0.9563
1033	9.68	0.2418	A	0.9563
1025	9.759	4.277	A	0.9563
1009	9.909	2.167	A	0.9563
996.6	10.03	0.6926	A	0.9563
987.2	10.13	0.0035	A	0.9563
981.4	10.19	0.6913	A	0.9563
980.1	10.2	0.0503	A	0.9563
971.2	10.3	0.3343	A	0.9563
954	10.48	5.808	A	0.9563
952.4	10.5	0.2334	A	0.9563
944.7	10.59	0.4888	A	0.9563
940.1	10.64	2.242	A	0.9563
909.5	10.99	0.3527	A	0.9563
898.9	11.12	0.4328	A	0.9563
894.7	11.18	1.155	A	0.9563
888.2	11.26	0.9759	A	0.9563
878.6	11.38	44.38	A	0.9563
870.9	11.48	3.618	A	0.9563
864.3	11.57	10.46	A	0.9563
851.1	11.75	0.679	A	0.9563
847.5	11.8	11.11	A	0.9563
843.9	11.85	0.2428	A	0.9563
833	12	2.977	A	0.9563
829.7	12.05	23.66	A	0.9563
793	12.61	3.041	A	0.9563
780.6	12.81	5.397	A	0.9563
776.3	12.88	8.241	A	0.9563
764	13.09	47.63	A	0.9563
756.7	13.21	46.15	A	0.9563
751.8	13.3	4.016	A	0.9563
744.4	13.43	9.408	A	0.9563
740.4	13.51	2.575	A	0.9563
730.5	13.69	33.02	A	0.9563
723.1	13.83	0.267	A	0.9563
711.4	14.06	1.356	A	0.9563
704.7	14.19	0.9247	A	0.9563
674.6	14.82	1.975	A	0.9563
671.4	14.89	12.24	A	0.9563
650.9	15.36	0.8987	A	0.9563
642.5	15.56	0.7668	A	0.9563
639.6	15.63	1.038	A	0.9563
630	15.87	2.059	A	0.9563
617.1	16.2	3.279	A	0.9563
601.7	16.62	3.602	A	0.9563
575.2	17.39	4.438	A	0.9563
569	17.57	6.54	A	0.9563
554.5	18.03	1.044	A	0.9563
548.7	18.22	4.802	A	0.9563
540.1	18.51	2.711	A	0.9563
527.6	18.95	2.189	A	0.9563
514.6	19.43	0.3511	A	0.9563
499.8	20.01	1.958	A	0.9563
490.2	20.4	4.755	A	0.9563
471.9	21.19	3.436	A	0.9563
464.9	21.51	8.235	A	0.9563
447.5	22.35	0.048	A	0.9563
439.1	22.77	0.282	A	0.9563
423.3	23.63	2.257	A	0.9563
406.2	24.62	0.4313	A	0.9563
376.6	26.56	0.3751	A	0.9563
355.7	28.11	0.0179	A	0.9563
323.9	30.87	1.82	A	0.9563
316.3	31.62	0.6587	A	0.9563
311.6	32.09	0.0588	A	0.9563
301.9	33.13	0.2581	A	0.9563
257.5	38.84	0.1043	A	0.9563
256.3	39.01	0.3281	A	0.9563
243.4	41.08	0.3644	A	0.9563
220.4	45.37	0.1205	A	0.9563
203.2	49.22	0.6193	A	0.9563
176.5	56.64	0.6961	A	0.9563
169.1	59.14	0.7206	A	0.9563
137.5	72.71	0.0398	A	0.9563
110.7	90.33	0.1554	A	0.9563
104.1	96.02	0.0442	A	0.9563
82.1	121.8	0.2829	A	0.9563
68.13	146.8	0.3789	A	0.9563
56.38	177.4	0.3303	A	0.9563
39.11	255.7	0.1595	A	0.9563
25.96	385.2	0.0071	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