NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3133	3.192	16.01	A₁	0.9597
3132	3.193	28.56	A₁	0.9597
3127	3.198	17.59	B₂	0.9597
3125	3.2	11.09	B₂	0.9597
3121	3.204	0.3724	A₁	0.9597
3120	3.205	38.53	B₂	0.9597
3120	3.205	8.389	A₁	0.9597
3110	3.215	1.251	A₁	0.9597
3108	3.217	3.397	B₂	0.9597
3103	3.222	4.565	A₁	0.9597
3103	3.223	1.176	B₂	0.9597
3100	3.225	7.566	B₂	0.9597
3100	3.225	0.7728	A₁	0.9597
3099	3.227	0.1311	B₂	0.9597
3088	3.239	2.93	A₁	0.9597
3088	3.239	27.06	B₂	0.9597
3083	3.244	11.82	A₁	0.9597
3083	3.244	5.413	B₂	0.9597
3076	3.251	0.698	A₁	0.9597
3076	3.251	0.2074	B₂	0.9597
1611	6.208	30.6	B₂	0.9691
1610	6.21	1.636	A₁	0.9691
1608	6.218	1.361	A₁	0.9691
1597	6.263	524.3	B₂	0.9691
1590	6.289	1.559	A₁	0.9691
1581	6.325	358.3	B₂	0.9691
1573	6.358	32.74	A₁	0.9691
1569	6.375	1.343	A₁	0.9691
1566	6.384	444.4	B₂	0.9691
1544	6.478	22.33	B₂	0.9691
1538	6.5	5.65	A₁	0.9691
1533	6.524	22.28	B₂	0.9691
1529	6.541	43.16	B₂	0.9691
1529	6.542	0.0203	A₁	0.9691
1499	6.671	71.99	B₂	0.9691
1498	6.676	1.183	A₁	0.9691
1482	6.749	1.01	B₂	0.9691
1476	6.775	0.2394	A₁	0.9691
1473	6.787	12.61	A₁	0.9691
1463	6.837	12.15	B₂	0.9691
1461	6.843	26.63	B₂	0.9691
1445	6.92	20.27	A₁	0.9691
1437	6.959	0.0764	A₁	0.9691
1426	7.012	42.21	B₂	0.9691
1400	7.145	55.49	B₂	0.9691
1399	7.147	1.69	A₁	0.9691
1396	7.165	0.022	B₂	0.9691
1371	7.296	6.897	B₂	0.9691
1367	7.313	8.412	A₁	0.9691
1364	7.33	2.737	A₁	0.9691
1357	7.371	112.3	A₁	0.9691
1353	7.392	18.14	B₂	0.9691
1340	7.461	0.2737	A₁	0.9691
1338	7.472	151.5	B₂	0.9691
1335	7.491	78.63	A₁	0.9691
1328	7.531	83.09	B₂	0.9691
1323	7.556	3.98	A₁	0.9691
1305	7.665	59.43	B₂	0.9691
1299	7.696	10.43	A₁	0.9691
1297	7.711	325.8	B₂	0.9691
1275	7.843	14.1	A₁	0.9691
1269	7.882	135.8	A₁	0.9691
1260	7.935	40.01	B₂	0.9691
1258	7.952	11.32	A₁	0.9691
1253	7.981	14.46	A₁	0.9691
1246	8.029	36.87	B₂	0.9691
1244	8.038	3.925	A₁	0.9691
1238	8.078	544	B₂	0.9691
1225	8.163	0.7081	A₁	0.9691
1214	8.234	4.746	B₂	0.9691
1194	8.377	0.0295	B₂	0.9691
1179	8.48	3.908	A₁	0.9691
1175	8.514	36	B₂	0.9691
1173	8.526	0.3343	A₁	0.9691
1157	8.646	12.04	B₂	0.9691
1143	8.753	7.387	A₁	0.9691
1131	8.839	3.809	A₁	0.9691
1112	8.992	76.49	B₂	0.9691
1106	9.038	1.085	A₁	0.9691
1106	9.044	0.4318	B₂	0.9691
1087	9.197	6.729	B₂	0.9794
1069	9.354	0.2889	B₂	0.9794
1067	9.368	0	A₁	0.9794
1063	9.408	0.1204	A₁	0.9794
1048	9.546	6.265	A₁	0.9794
1041	9.61	14.49	B₂	0.9794
996.8	10.03	3.254	A₁	0.9794
996.7	10.03	0.494	B₂	0.9794
988.5	10.12	1.222	B₂	0.9794
981.3	10.19	0.064	B₁	0.9794
981.2	10.19	0	A₂	0.9794
965.7	10.36	0	A₂	0.9794
963.2	10.38	0.0163	B₁	0.9794
948.3	10.55	0.2421	B₁	0.9794
939.6	10.64	0	A₂	0.9794
933.1	10.72	0	A₂	0.9794
927.9	10.78	0.331	B₁	0.9794
918.1	10.89	0.7749	A₁	0.9794
913	10.95	0	A₂	0.9794
892.8	11.2	0.0393	B₁	0.9794
886.7	11.28	0	A₂	0.9794
875.7	11.42	3.202	B₂	0.9794
864.8	11.56	14.07	A₁	0.9794
853.6	11.72	0	A₂	0.9794
853.5	11.72	0.0074	B₁	0.9794
818.8	12.21	0.0037	B₂	0.9794
809	12.36	20.04	B₁	0.9794
806.8	12.39	0	A₂	0.9794
806.6	12.4	0.0019	B₁	0.9794
798.9	12.52	0	A₂	0.9794
793.4	12.6	74.38	B₁	0.9794
786.3	12.72	11.76	B₂	0.9794
765.9	13.06	14.49	A₁	0.9794
762	13.12	0	A₂	0.9794
759.4	13.17	23.29	A₁	0.9794
758	13.19	130.7	B₁	0.9794
747.2	13.38	0	A₂	0.9794
738.6	13.54	20.68	B₁	0.9794
724.4	13.81	0	A₂	0.9794
723.5	13.82	1.041	B₁	0.9794
715.2	13.98	12.59	B₂	0.9794
712.2	14.04	0	A₂	0.9794
707.4	14.14	0	A₂	0.9794
701.8	14.25	0.18	B₁	0.9794
683.1	14.64	1.22	A₁	0.9794
682.1	14.66	1.412	B₂	0.9794
656.7	15.23	53.86	B₂	0.9794
651.9	15.34	0.149	B₁	0.9794
634.8	15.75	0	A₂	0.9794
634.7	15.75	0.0812	A₁	0.9794
623	16.05	0.0862	A₁	0.9794
616.6	16.22	0	A₂	0.9794
615.2	16.26	16.92	B₂	0.9794
604.7	16.54	0.1059	B₂	0.9794
600.8	16.65	0.0288	A₁	0.9794
598.2	16.72	0.0258	B₁	0.9794
586.8	17.04	0	A₂	0.9794
566.1	17.66	5.287	B₁	0.9794
553.2	18.08	0.0177	B₁	0.9794
547.2	18.28	3.038	B₂	0.9794
535	18.69	0	A₂	0.9794
534.2	18.72	0.423	A₁	0.9794
523.4	19.11	4.006	B₂	0.9794
489.2	20.44	1.19	B₁	0.9794
487.8	20.5	0	A₂	0.9794
487	20.53	4.888	B₂	0.9794
485.2	20.61	0.5304	A₁	0.9794
464.3	21.54	0.0608	B₁	0.9794
453.3	22.06	0	A₂	0.9794
447.9	22.33	0	A₂	0.9794
439.4	22.76	0.0247	A₁	0.9794
430	23.26	2.344	B₁	0.9794
426.4	23.45	0.3253	A₁	0.9794
414.1	24.15	0.1319	B₂	0.9794
393.9	25.39	20.8	B₂	0.9794
365.7	27.35	3.13	B₂	0.9794
353.7	28.27	0.0359	A₁	0.9794
350.2	28.56	0	A₂	0.9794
324.7	30.8	0.0033	B₁	0.9794
318.8	31.37	0	A₂	0.9794
298.1	33.55	0.3824	B₂	0.9794
295	33.9	0.2774	B₁	0.9794
287.3	34.8	0.111	A₁	0.9794
287.1	34.84	0	A₂	0.9794
268.3	37.28	0.0727	B₁	0.9794
238.8	41.87	0	A₂	0.9794
216.7	46.15	0.5511	B₂	0.9794
213.8	46.78	0.0292	A₁	0.9794
182.1	54.92	0.1679	B₁	0.9794
127.2	78.6	0	A₂	0.9794
123.7	80.85	0	A₂	0.9794
123.5	80.94	4.984	B₁	0.9794
121.5	82.34	1.46	A₁	0.9794
115.6	86.51	1.217	B₁	0.9794
69.69	143.5	0	A₂	0.9794
68.85	145.2	0.1093	B₁	0.9794
39.49	253.2	0	A₂	0.9794
33.64	297.3	0.0751	B₁	0.9794
18.33	545.5	0.1146	B₁	0.9794
14.54	687.5	0	A₂	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

You are kindly asked to consider the following references for citation when using the database:

Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "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
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "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
Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS