NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3129	3.196	8.15	B	0.9595
3129	3.196	0.0007	A	0.9595
3081	3.246	1.616	A	0.9595
3081	3.246	91.59	B	0.9595
3081	3.246	48.47	B	0.9595
3081	3.246	0.0294	A	0.9595
3073	3.254	0.1676	A	0.9595
3073	3.254	23.08	B	0.9595
3072	3.256	10.95	B	0.9595
3071	3.256	0.0238	A	0.9595
3065	3.263	0.0441	A	0.9595
3065	3.263	7.691	B	0.9595
3064	3.264	1.704	B	0.9595
3064	3.264	0.0043	A	0.9595
3062	3.266	0.0594	A	0.9595
3062	3.266	6.001	B	0.9595
1624	6.157	0.0574	A	0.9523
1617	6.185	17.76	B	0.9523
1608	6.221	34.91	B	0.9523
1595	6.269	0.2669	A	0.9523
1559	6.416	0.6517	A	0.9523
1554	6.434	1.554	A	0.9523
1553	6.439	177.4	B	0.9523
1538	6.501	131.2	B	0.9523
1533	6.522	0.018	A	0.9523
1532	6.53	3.115	B	0.9523
1527	6.55	0.2878	A	0.9523
1525	6.558	13.09	B	0.9523
1514	6.604	0.0427	A	0.9523
1484	6.737	0.6622	A	0.9523
1478	6.765	10.96	B	0.9523
1478	6.767	0.012	A	0.9523
1469	6.805	31.1	B	0.9523
1464	6.832	6.942	B	0.9523
1455	6.871	0.1462	A	0.9523
1449	6.902	1.637	B	0.9523
1442	6.933	3.33	B	0.9523
1440	6.944	0.3842	A	0.9523
1426	7.01	0.0095	A	0.9523
1423	7.025	10.18	B	0.9523
1417	7.055	0.0061	A	0.9523
1411	7.089	29.6	B	0.9523
1403	7.126	95.45	B	0.9523
1400	7.144	0.0068	A	0.9523
1396	7.164	0.1431	A	0.9523
1393	7.181	30.6	B	0.9523
1385	7.218	0.714	A	0.9523
1380	7.246	2.227	B	0.9523
1378	7.259	0.4893	B	0.9523
1372	7.286	0.0757	A	0.9523
1357	7.368	14.2	B	0.9523
1356	7.377	0.4857	A	0.9523
1342	7.45	0.0001	A	0.9523
1342	7.452	166.9	B	0.9523
1332	7.509	24.43	B	0.9523
1331	7.513	0.0325	A	0.9523
1325	7.55	0.0029	A	0.9523
1319	7.579	49.87	B	0.9523
1314	7.613	266.2	B	0.9523
1304	7.67	0.0002	A	0.9523
1302	7.683	0.1344	A	0.9523
1279	7.818	29.33	B	0.9523
1273	7.857	8.89	B	0.9523
1268	7.89	40.7	B	0.9523
1258	7.952	0.0099	A	0.9523
1247	8.021	0.1687	A	0.9523
1246	8.024	36.89	B	0.9523
1227	8.151	58.62	B	0.9523
1220	8.199	0.0166	A	0.9523
1201	8.326	1.629	A	0.9523
1195	8.366	45.03	B	0.9523
1192	8.387	0.019	A	0.9523
1186	8.433	0.0012	A	0.9523
1185	8.438	105.7	B	0.9523
1172	8.534	11.3	B	0.9523
1170	8.544	0.0281	A	0.9523
1166	8.575	15.43	B	0.9523
1156	8.652	8.395	B	0.9523
1149	8.7	2.47	B	0.9523
1147	8.715	0.0689	A	0.9523
1127	8.873	0.3557	A	0.9523
1119	8.935	0.02	A	0.9523
1101	9.081	0.0014	A	0.9523
1097	9.117	0.0043	A	0.9523
1078	9.277	8.666	B	0.9523
1058	9.449	214.4	B	0.9523
1050	9.527	0.574	A	0.9563
1040	9.613	51.96	B	0.9563
1002	9.984	2.529	B	0.9563
998.7	10.01	25.01	B	0.9563
981	10.19	0.0377	A	0.9563
981	10.19	1.578	B	0.9563
977.8	10.23	0	A	0.9563
977.7	10.23	0.2975	B	0.9563
976.2	10.24	0.0408	A	0.9563
972.4	10.28	0.0318	A	0.9563
967.1	10.34	28.02	B	0.9563
948.7	10.54	57.93	B	0.9563
908.2	11.01	149.6	A	0.9563
907.3	11.02	11.18	B	0.9563
895.3	11.17	11.29	B	0.9563
893.2	11.2	1.1	A	0.9563
886.9	11.28	23.82	A	0.9563
881.2	11.35	5.976	B	0.9563
870.1	11.49	5.108	B	0.9563
864.8	11.56	0.0391	A	0.9563
842.5	11.87	2.753	B	0.9563
840.7	11.89	0.2004	A	0.9563
835.3	11.97	0.0031	A	0.9563
826.3	12.1	0.2929	A	0.9563
818.3	12.22	1.028	B	0.9563
815.7	12.26	1.487	A	0.9563
815.7	12.26	5.384	B	0.9563
798.8	12.52	23.58	A	0.9563
796.4	12.56	1.008	B	0.9563
770.2	12.98	0.6479	B	0.9563
769.7	12.99	0.0028	A	0.9563
766	13.06	0.0384	A	0.9563
763	13.11	0.0334	A	0.9563
761.4	13.13	0.4056	B	0.9563
756.1	13.23	22.78	B	0.9563
751.6	13.31	0.1357	A	0.9563
748	13.37	8.991	A	0.9563
747.9	13.37	3.534	B	0.9563
741.1	13.49	0.3687	B	0.9563
727.9	13.74	0.0013	A	0.9563
718.7	13.91	0.1329	B	0.9563
714.4	14	2.044	A	0.9563
705.8	14.17	23.37	A	0.9563
700.9	14.27	0.6748	B	0.9563
692.4	14.44	1.621	A	0.9563
687.5	14.54	0.0206	A	0.9563
675.5	14.8	0.0015	A	0.9563
674.8	14.82	5.963	B	0.9563
672.2	14.88	5.53	B	0.9563
669.8	14.93	5.472	B	0.9563
650	15.38	0.1472	A	0.9563
638.1	15.67	2.914	B	0.9563
631.6	15.83	2.568	B	0.9563
628.7	15.91	0.429	A	0.9563
617.8	16.19	3.307	A	0.9563
613.8	16.29	5.291	B	0.9563
605.2	16.52	0.365	A	0.9563
604	16.56	1.456	B	0.9563
598.4	16.71	0.019	A	0.9563
593.3	16.86	0.0679	A	0.9563
592.9	16.87	3.292	B	0.9563
588.2	17	0.3034	B	0.9563
578.9	17.27	1.131	B	0.9563
563.3	17.75	0.7168	A	0.9563
561.3	17.81	2.898	A	0.9563
557.1	17.95	0.4184	B	0.9563
556.6	17.97	0.4085	A	0.9563
553.8	18.06	19.67	A	0.9563
545.6	18.33	0.0039	B	0.9563
522	19.16	2.945	B	0.9563
521.4	19.18	0.9785	B	0.9563
500.6	19.98	0.0539	B	0.9563
494.8	20.21	3.614	B	0.9563
489.7	20.42	0.0354	A	0.9563
482.1	20.74	0.003	A	0.9563
475	21.05	0.1481	A	0.9563
474	21.1	0.9484	B	0.9563
457.7	21.85	0.6123	A	0.9563
444.8	22.48	0.0021	A	0.9563
411.9	24.28	0.0624	B	0.9563
408.5	24.48	0.0843	A	0.9563
401.8	24.89	1.56	B	0.9563
393.4	25.42	0.107	B	0.9563
384.9	25.98	0.1014	A	0.9563
373.8	26.75	0.3939	B	0.9563
370.9	26.96	0.0349	A	0.9563
359.9	27.79	1.52	B	0.9563
358.2	27.92	0.7212	A	0.9563
353.1	28.32	2.094	B	0.9563
352	28.41	0.0019	A	0.9563
345.1	28.98	0.5447	B	0.9563
340.7	29.35	0.6518	A	0.9563
311.7	32.08	0.008	A	0.9563
288.3	34.69	0.4551	B	0.9563
284	35.21	1.871	B	0.9563
266.9	37.47	0.9773	A	0.9563
266.2	37.57	6.261	B	0.9563
248.6	40.22	6.289	A	0.9563
246.9	40.5	0.0602	B	0.9563
241.8	41.36	0.0609	B	0.9563
236.6	42.27	0.0054	A	0.9563
208.4	47.99	0.0579	A	0.9563
177.8	56.23	0.4386	A	0.9563
168	59.51	0.2955	A	0.9563
139.6	71.62	1.014	A	0.9563
133.8	74.75	0.2735	B	0.9563
132.2	75.64	0.0186	B	0.9563
120.8	82.76	0.0213	B	0.9563
92.26	108.4	0.1002	B	0.9563
67.73	147.6	3.711	A	0.9563
52.94	188.9	1.143	A	0.9563
49.47	202.1	1.275	A	0.9563

Vibrations

Note(s):

#becke3lyp/4-31G freq geom=check guess=check
# scf=(novaracc,conver=8 int=(grid=ultrafine)

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