NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3108	3.217	0.7231	A₁	0.9595
3107	3.218	65.69	B₂	0.9595
3103	3.223	17.59	B₁	0.9595
3102	3.223	0	A₂	0.9595
3083	3.243	1.473	A₁	0.9595
3083	3.243	153	B₁	0.9595
3082	3.245	0.0144	A₁	0.9595
3080	3.247	6.757	B₂	0.9595
3079	3.248	26.83	B₁	0.9595
3077	3.249	0	A₂	0.9595
3068	3.259	75.19	B₂	0.9595
3068	3.259	0	A₂	0.9595
3063	3.264	0.8021	A₁	0.9595
3063	3.265	33.88	B₂	0.9595
3053	3.275	0.0129	A₁	0.9595
3053	3.275	4.852	B₁	0.9595
3049	3.28	20.8	B₂	0.9595
3049	3.28	0	A₂	0.9595
3047	3.282	0.0143	A₁	0.9595
3047	3.282	3.894	B₁	0.9595
3045	3.284	25.45	B₂	0.9595
3045	3.284	0	A₂	0.9595
1609	6.214	10.26	B₂	0.9523
1609	6.216	0	A₂	0.9523
1598	6.259	1.443	B₂	0.9523
1594	6.272	0	A₂	0.9523
1573	6.357	3.086	B₂	0.9523
1571	6.364	0.6105	A₁	0.9523
1566	6.384	0	A₂	0.9523
1562	6.404	4.52	B₂	0.9523
1557	6.421	0	A₂	0.9523
1546	6.469	31.34	B₁	0.9523
1528	6.543	0.2035	B₁	0.9523
1528	6.543	0.0169	A₁	0.9523
1515	6.601	0.195	A₁	0.9523
1513	6.61	6.107	B₁	0.9523
1480	6.755	0	A₂	0.9523
1473	6.789	0.4782	A₁	0.9523
1459	6.856	0.9477	B₁	0.9523
1452	6.887	0.341	A₁	0.9523
1448	6.905	1.222	B₂	0.9523
1445	6.92	9.104	B₁	0.9523
1432	6.985	0	A₂	0.9523
1427	7.01	94.92	B₁	0.9523
1399	7.146	20.19	B₂	0.9523
1388	7.204	0.0222	A₁	0.9523
1381	7.24	1.587	B₁	0.9523
1380	7.245	0.0475	A₁	0.9523
1377	7.26	3.486	B₁	0.9523
1377	7.262	0.0008	A₁	0.9523
1354	7.386	0	A₂	0.9523
1347	7.426	2.027	B₂	0.9523
1334	7.496	7.763	B₁	0.9523
1326	7.543	0.0011	A₁	0.9523
1311	7.629	0	A₂	0.9523
1303	7.673	1.229	B₂	0.9523
1301	7.685	0.0097	A₁	0.9523
1296	7.717	0	A₂	0.9523
1293	7.734	1.249	B₁	0.9523
1288	7.766	0	A₂	0.9523
1276	7.839	3.27	B₁	0.9523
1275	7.843	12.5	B₂	0.9523
1272	7.86	0	A₂	0.9523
1258	7.949	2.11	B₂	0.9523
1257	7.957	0.4023	A₁	0.9523
1248	8.014	0.0002	A₁	0.9523
1241	8.058	7.079	B₂	0.9523
1239	8.071	4.026	B₁	0.9523
1233	8.113	0	A₂	0.9523
1201	8.328	0	A₂	0.9523
1195	8.367	0.6634	B₁	0.9523
1193	8.384	3.475	B₂	0.9523
1186	8.43	0	A₂	0.9523
1170	8.551	0.0326	A₁	0.9523
1169	8.556	1.879	B₁	0.9523
1159	8.625	0.085	A₁	0.9523
1156	8.649	13.72	B₁	0.9523
1120	8.928	0	A₂	0.9523
1119	8.936	1.362	B₂	0.9523
1114	8.976	7.183	B₂	0.9523
1097	9.116	0.1269	A₁	0.9523
1076	9.294	3.571	B₁	0.9523
1070	9.348	0	A₂	0.9523
1027	9.739	0.0459	A₁	0.9563
998.5	10.01	3.441	B₁	0.9563
998.5	10.01	0.0285	A₁	0.9563
998.5	10.02	0.7049	B₂	0.9563
987.6	10.13	0.0001	B₂	0.9563
987.6	10.13	0	A₂	0.9563
969.4	10.32	0.0074	B₂	0.9563
967.4	10.34	2.325	A₁	0.9563
957.1	10.45	0.1147	B₁	0.9563
957.1	10.45	9.605	A₁	0.9563
946.8	10.56	2.821	B₂	0.9563
916.1	10.92	0	A₂	0.9563
915.9	10.92	1.283	B₂	0.9563
911	10.98	0	A₂	0.9563
910.8	10.98	0.4288	B₂	0.9563
904	11.06	0.6548	B₁	0.9563
902	11.09	131.6	A₁	0.9563
892.4	11.21	0	A₂	0.9563
891.7	11.22	2.49	B₁	0.9563
874.9	11.43	0.2846	B₂	0.9563
871.2	11.48	0	A₂	0.9563
867.8	11.52	2.461	B₁	0.9563
845.6	11.83	7.598	A₁	0.9563
844.2	11.85	0.1969	B₁	0.9563
838.4	11.93	0.0154	B₂	0.9563
836.8	11.95	0	A₂	0.9563
832.7	12.01	0.1092	A₁	0.9563
821.3	12.18	0.0035	B₂	0.9563
810.7	12.34	0	A₂	0.9563
790.6	12.65	51.19	A₁	0.9563
772.3	12.95	15.87	B₁	0.9563
770.1	12.99	0.0223	A₁	0.9563
761.2	13.14	0.7842	B₂	0.9563
758.5	13.18	0	A₂	0.9563
754.4	13.25	1.655	B₂	0.9563
748.3	13.36	0.0736	A₁	0.9563
748.1	13.37	5.252	B₁	0.9563
740.9	13.5	1.86	B₂	0.9563
739.8	13.52	1.292	B₁	0.9563
739.8	13.52	99.51	A₁	0.9563
735.1	13.6	0	A₂	0.9563
722.8	13.84	0.3469	B₂	0.9563
712.7	14.03	0	A₂	0.9563
702.7	14.23	15.41	A₁	0.9563
674.7	14.82	0	A₂	0.9563
672.5	14.87	0.0003	B₂	0.9563
656.5	15.23	0.0236	A₁	0.9563
650	15.38	0.0391	B₂	0.9563
642.5	15.57	2.917	B₁	0.9563
629.7	15.88	0.0333	A₁	0.9563
621.6	16.09	0	A₂	0.9563
619.3	16.15	0.1616	B₁	0.9563
606.8	16.48	0.1264	B₁	0.9563
569.6	17.56	0.1779	B₂	0.9563
557	17.95	0	A₂	0.9563
549.9	18.18	0.0003	B₂	0.9563
549.9	18.19	0	A₂	0.9563
536.5	18.64	0.0046	B₂	0.9563
518.3	19.29	37.46	B₁	0.9563
515	19.42	0.1669	B₂	0.9563
506.7	19.74	0	A₂	0.9563
504.6	19.82	0.003	A₁	0.9563
494.2	20.23	0.105	A₁	0.9563
469.1	21.32	0.0386	B₁	0.9563
468.9	21.33	18.79	A₁	0.9563
457.5	21.86	5.642	A₁	0.9563
455.6	21.95	0.3001	B₁	0.9563
440.1	22.72	0	A₂	0.9563
411.8	24.29	0.0606	A₁	0.9563
407.8	24.52	1.595	B₁	0.9563
405.6	24.65	0.8391	A₁	0.9563
390.5	25.61	0.3435	B₁	0.9563
388.1	25.77	0.118	B₂	0.9563
387.4	25.81	0	A₂	0.9563
354.1	28.24	0.0067	B₂	0.9563
340	29.41	0.1734	A₁	0.9563
311.4	32.11	0.0839	B₁	0.9563
301.5	33.17	0	A₂	0.9563
275.9	36.25	0.0189	B₂	0.9563
269.3	37.13	0.0602	B₁	0.9563
257.8	38.78	0	A₂	0.9563
220.2	45.4	1.21	B₂	0.9563
210.5	47.5	2.329	A₁	0.9563
189.4	52.79	0.0434	B₁	0.9563
177.7	56.26	0	A₂	0.9563
169.4	59.04	0.0157	A₁	0.9563
148	67.56	0.0716	B₂	0.9563
132.1	75.71	0	A₂	0.9563
117.7	84.98	0.1513	A₁	0.9563
114.3	87.52	0	A₂	0.9563
109.3	91.52	0.0114	B₁	0.9563
66.37	150.7	0.0948	B₂	0.9563
54.73	182.7	1.01	A₁	0.9563
41.59	240.4	0.0026	B₂	0.9563
40.52	246.8	0.0103	B₁	0.9563
30.38	329.2	0	A₂	0.9563
9.683	1033	0.013	A₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G guess=check geom=check freq

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