NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3126	3.199	14.76	A	0.9595
3116	3.21	3.916	A	0.9595
3112	3.214	4.773	A	0.9595
3104	3.222	24.01	A	0.9595
3101	3.225	41.94	A	0.9595
3100	3.226	15.04	A	0.9595
3088	3.239	27.75	A	0.9595
3085	3.241	1.076	A	0.9595
3081	3.245	64.46	A	0.9595
3078	3.249	30.47	A	0.9595
3077	3.249	25.42	A	0.9595
3072	3.256	48.95	A	0.9595
3063	3.265	21.36	A	0.9595
3062	3.266	7.447	A	0.9595
3060	3.268	3.517	A	0.9595
3057	3.271	10.9	A	0.9595
3055	3.274	3.898	A	0.9595
3051	3.278	2.307	A	0.9595
3050	3.278	1.643	A	0.9595
1592	6.281	0.9599	A	0.9523
1582	6.32	1.99	A	0.9523
1582	6.321	6.948	A	0.9523
1572	6.36	2.311	A	0.9523
1544	6.478	9.852	A	0.9523
1536	6.509	1.97	A	0.9523
1533	6.523	0.1658	A	0.9523
1526	6.553	1.393	A	0.9523
1519	6.585	1.684	A	0.9523
1507	6.634	5.126	A	0.9523
1498	6.676	10.58	A	0.9523
1483	6.742	14.13	A	0.9523
1474	6.786	16.88	A	0.9523
1464	6.833	4.566	A	0.9523
1442	6.936	10.35	A	0.9523
1439	6.949	2.185	A	0.9523
1432	6.982	3.137	A	0.9523
1421	7.037	3.711	A	0.9523
1413	7.076	1.06	A	0.9523
1390	7.192	5.533	A	0.9523
1381	7.241	8.101	A	0.9523
1366	7.319	0.8611	A	0.9523
1346	7.431	2.139	A	0.9523
1339	7.47	1.369	A	0.9523
1332	7.51	2.076	A	0.9523
1318	7.586	2.914	A	0.9523
1316	7.598	1.112	A	0.9523
1307	7.649	0.6619	A	0.9523
1298	7.704	1.153	A	0.9523
1291	7.748	0.3129	A	0.9523
1271	7.868	3.422	A	0.9523
1266	7.899	6.494	A	0.9523
1258	7.948	0.6228	A	0.9523
1237	8.081	0.6521	A	0.9523
1230	8.128	1.33	A	0.9523
1220	8.199	2.123	A	0.9523
1204	8.304	1.343	A	0.9523
1202	8.32	1.301	A	0.9523
1199	8.343	2.556	A	0.9523
1184	8.444	1.594	A	0.9523
1175	8.509	0.3932	A	0.9523
1171	8.541	2.057	A	0.9523
1168	8.56	1.613	A	0.9523
1160	8.619	1.284	A	0.9523
1151	8.689	3.123	A	0.9523
1134	8.816	0.1621	A	0.9523
1111	9.004	0.4732	A	0.9523
1098	9.106	0.9684	A	0.9523
1085	9.217	0.8574	A	0.9523
1072	9.332	0.9502	A	0.9523
1056	9.465	3.655	A	0.9563
1040	9.616	2.835	A	0.9563
1027	9.734	1.793	A	0.9563
1026	9.748	2.693	A	0.9563
1007	9.934	0.8857	A	0.9563
994.1	10.06	0.2158	A	0.9563
982.3	10.18	0.0472	A	0.9563
978.2	10.22	0.6436	A	0.9563
971.7	10.29	0.1879	A	0.9563
966.1	10.35	0.3176	A	0.9563
965.5	10.36	1.996	A	0.9563
957.4	10.44	1.006	A	0.9563
951.7	10.51	0.7936	A	0.9563
942.7	10.61	2.874	A	0.9563
936.4	10.68	0.6401	A	0.9563
905.5	11.04	11.04	A	0.9563
879.8	11.37	4.742	A	0.9563
878.9	11.38	1.268	A	0.9563
874.2	11.44	0.4014	A	0.9563
866.1	11.55	5.791	A	0.9563
849.3	11.77	4.156	A	0.9563
842.8	11.87	2.758	A	0.9563
838	11.93	5.506	A	0.9563
823.4	12.15	3.195	A	0.9563
815.9	12.26	58.5	A	0.9563
803.5	12.45	1.682	A	0.9563
794.9	12.58	0.376	A	0.9563
784.4	12.75	24	A	0.9563
770.3	12.98	8.812	A	0.9563
756	13.23	16.2	A	0.9563
755.2	13.24	31.97	A	0.9563
744.8	13.43	70.3	A	0.9563
743.2	13.45	8.65	A	0.9563
735.9	13.59	3.843	A	0.9563
733.2	13.64	4.125	A	0.9563
700.9	14.27	0.66	A	0.9563
688.8	14.52	2.395	A	0.9563
681.1	14.68	5.559	A	0.9563
673.9	14.84	0.9769	A	0.9563
664.8	15.04	11.56	A	0.9563
640.8	15.61	2.368	A	0.9563
631.1	15.84	9.146	A	0.9563
617.4	16.2	0.9978	A	0.9563
602.9	16.59	2.255	A	0.9563
592	16.89	1.112	A	0.9563
581	17.21	12.99	A	0.9563
573.9	17.42	3.123	A	0.9563
563.9	17.73	4.027	A	0.9563
543.4	18.4	3.728	A	0.9563
536.5	18.64	1.598	A	0.9563
533.3	18.75	1.893	A	0.9563
515.1	19.41	5.715	A	0.9563
505.1	19.8	2.57	A	0.9563
498.6	20.06	1.375	A	0.9563
491.8	20.33	2.429	A	0.9563
473.2	21.13	2.197	A	0.9563
445.5	22.45	2.822	A	0.9563
432.7	23.11	2.449	A	0.9563
417.3	23.96	2.62	A	0.9563
408.2	24.5	0.5219	A	0.9563
386.5	25.87	0.5724	A	0.9563
371.1	26.95	1.03	A	0.9563
347.5	28.78	2.125	A	0.9563
328.9	30.41	0.4098	A	0.9563
301.3	33.19	2.661	A	0.9563
291	34.37	0.1823	A	0.9563
263.7	37.92	0.5044	A	0.9563
261.2	38.29	0.1098	A	0.9563
237.6	42.09	0.5224	A	0.9563
213.6	46.81	0.0948	A	0.9563
198.1	50.47	0.1322	A	0.9563
189.5	52.77	1.278	A	0.9563
182.2	54.87	0.3919	A	0.9563
144	69.46	0.3002	A	0.9563
110	90.9	0.0793	A	0.9563
103.3	96.77	0.9235	A	0.9563
92.06	108.6	0.3267	A	0.9563
78.56	127.3	0.1602	A	0.9563
64.03	156.2	0.1332	A	0.9563
39.01	256.3	0.056	A	0.9563
25.25	396	0.0627	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