NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3103	3.223	0	A_G	0.9597
3103	3.223	2.496	B_U	0.9597
3087	3.24	0	A_G	0.9597
3087	3.24	23.88	B_U	0.9597
3080	3.247	0	A_G	0.9597
3080	3.247	2.6	B_U	0.9597
3077	3.25	0.584	B_U	0.9597
3077	3.25	0	A_G	0.9597
3074	3.254	0.6318	B_U	0.9597
3074	3.254	0	A_G	0.9597
3073	3.254	0	A_G	0.9597
3073	3.254	3.726	B_U	0.9597
3072	3.255	0.0542	B_U	0.9597
3072	3.255	0	A_G	0.9597
3070	3.257	0	A_G	0.9597
3070	3.257	8.668	B_U	0.9597
3070	3.257	0	A_G	0.9597
3070	3.257	0.6487	B_U	0.9597
3069	3.258	0.5699	B_U	0.9597
3069	3.258	0	A_G	0.9597
1620	6.173	0	A_G	0.9691
1617	6.183	212.6	B_U	0.9691
1602	6.242	0	A_G	0.9691
1600	6.25	35.37	B_U	0.9691
1593	6.278	668.5	B_U	0.9691
1591	6.287	0	A_G	0.9691
1590	6.291	0	A_G	0.9691
1579	6.332	0	A_G	0.9691
1577	6.34	17.18	B_U	0.9691
1573	6.357	250.6	B_U	0.9691
1566	6.384	0	A_G	0.9691
1555	6.431	30.37	B_U	0.9691
1551	6.446	0	A_G	0.9691
1541	6.489	93.88	B_U	0.9691
1532	6.528	10.68	B_U	0.9691
1530	6.534	0	A_G	0.9691
1523	6.567	0	A_G	0.9691
1505	6.645	213.9	B_U	0.9691
1499	6.669	116.9	B_U	0.9691
1499	6.673	0	A_G	0.9691
1484	6.74	0	A_G	0.9691
1477	6.772	0	A_G	0.9691
1474	6.785	19.53	B_U	0.9691
1469	6.808	0	A_G	0.9691
1458	6.856	17.07	B_U	0.9691
1452	6.886	15.48	B_U	0.9691
1445	6.918	40.6	B_U	0.9691
1444	6.925	0	A_G	0.9691
1435	6.971	162.4	B_U	0.9691
1431	6.988	0	A_G	0.9691
1426	7.011	0	A_G	0.9691
1418	7.054	13.16	B_U	0.9691
1415	7.065	0	A_G	0.9691
1411	7.088	8.76	B_U	0.9691
1405	7.118	28.62	B_U	0.9691
1403	7.13	0	A_G	0.9691
1400	7.145	29.81	B_U	0.9691
1397	7.16	0	A_G	0.9691
1393	7.179	0	A_G	0.9691
1392	7.185	66.97	B_U	0.9691
1384	7.226	0	A_G	0.9691
1378	7.259	24.18	B_U	0.9691
1377	7.26	0	A_G	0.9691
1371	7.295	245.1	B_U	0.9691
1369	7.306	0	A_G	0.9691
1367	7.313	269.6	B_U	0.9691
1366	7.32	0	A_G	0.9691
1352	7.398	113.2	B_U	0.9691
1350	7.41	0	A_G	0.9691
1348	7.421	29.41	B_U	0.9691
1335	7.489	0	A_G	0.9691
1328	7.532	134.4	B_U	0.9691
1327	7.534	0	A_G	0.9691
1315	7.604	470.1	B_U	0.9691
1315	7.605	0	A_G	0.9691
1303	7.675	107.3	B_U	0.9691
1295	7.723	0	A_G	0.9691
1288	7.764	53.82	B_U	0.9691
1275	7.843	0	A_G	0.9691
1247	8.019	40.74	B_U	0.9691
1239	8.072	0	A_G	0.9691
1232	8.117	78.78	B_U	0.9691
1208	8.278	0	A_G	0.9691
1203	8.312	0	A_G	0.9691
1202	8.318	37.5	B_U	0.9691
1198	8.347	0	A_G	0.9691
1194	8.375	0	A_G	0.9691
1192	8.386	71.56	B_U	0.9691
1189	8.41	0	A_G	0.9691
1187	8.426	210.9	B_U	0.9691
1183	8.451	39.55	B_U	0.9691
1175	8.513	0	A_G	0.9691
1172	8.53	83.3	B_U	0.9691
1171	8.54	0	A_G	0.9691
1164	8.593	66.11	B_U	0.9691
1147	8.72	0	A_G	0.9691
1138	8.785	12.19	B_U	0.9691
1105	9.048	8.099	B_U	0.9691
1104	9.059	0	A_G	0.9691
1087	9.197	0	A_G	0.9794
1087	9.204	9.389	B_U	0.9691
1083	9.23	3.674	B_U	0.9794
1082	9.24	0	A_G	0.9794
1058	9.448	2.341	B_U	0.9794
1041	9.604	0	A_G	0.9794
1018	9.825	9.051	B_U	0.9794
1000	9.998	0	B_G	0.9794
1000	9.998	1.532	A_U	0.9794
979.4	10.21	0	B_G	0.9794
979.3	10.21	0	A_U	0.9794
977.8	10.23	0.425	B_U	0.9794
970.2	10.31	0	A_G	0.9794
966.4	10.35	0	B_G	0.9794
966.3	10.35	0.2379	A_U	0.9794
948.6	10.54	0	A_G	0.9794
928.9	10.77	136.6	A_U	0.9794
928.1	10.77	0	B_G	0.9794
916	10.92	0	B_G	0.9794
913.3	10.95	30.77	A_U	0.9794
905.5	11.04	0	A_G	0.9794
904.7	11.05	10.77	B_U	0.9794
900	11.11	12.79	A_U	0.9794
897.4	11.14	0	B_G	0.9794
879.3	11.37	0.4949	B_U	0.9794
874.5	11.44	0	B_G	0.9794
871.1	11.48	1.728	A_U	0.9794
868.3	11.52	0	A_G	0.9794
856.2	11.68	7.583	A_U	0.9794
853.9	11.71	0	B_G	0.9794
823.9	12.14	2.446	B_U	0.9794
821.4	12.17	0	A_G	0.9794
821.3	12.18	1.938	B_U	0.9794
805	12.42	0	B_G	0.9794
804.6	12.43	0	A_G	0.9794
802.1	12.47	39.49	A_U	0.9794
798	12.53	0.8542	A_U	0.9794
795.7	12.57	0	B_G	0.9794
767.6	13.03	18.96	B_U	0.9794
757.2	13.21	0	A_G	0.9794
748.1	13.37	0	B_G	0.9794
747.2	13.38	0	A_G	0.9794
746.9	13.39	17.33	A_U	0.9794
740.1	13.51	8.2	B_U	0.9794
738.4	13.54	0	B_G	0.9794
734.1	13.62	0.4442	A_U	0.9794
729.4	13.71	0	B_G	0.9794
721.1	13.87	0.0765	A_U	0.9794
717	13.95	0	A_G	0.9794
706.3	14.16	1.01	A_U	0.9794
705.2	14.18	0	B_G	0.9794
691.3	14.47	0	B_G	0.9794
690	14.49	7.699	A_U	0.9794
680.3	14.7	0.5695	B_U	0.9794
672.4	14.87	0	A_G	0.9794
659.6	15.16	4.663	B_U	0.9794
646.8	15.46	0	B_G	0.9794
641.2	15.6	3.211	B_U	0.9794
632.6	15.81	0	A_G	0.9794
631.9	15.83	3.901	A_U	0.9794
628	15.92	1.232	B_U	0.9794
618.5	16.17	1.635	A_U	0.9794
617.6	16.19	0	A_G	0.9794
609.1	16.42	0	B_G	0.9794
602.8	16.59	6.638	A_U	0.9794
601.4	16.63	14.51	B_U	0.9794
599.4	16.68	0	B_G	0.9794
589.4	16.97	0	A_G	0.9794
585.3	17.08	3.187	B_U	0.9794
577.4	17.32	6.858	A_U	0.9794
575.6	17.37	0	B_G	0.9794
573.9	17.43	1.669	A_U	0.9794
565.9	17.67	0	B_G	0.9794
557.8	17.93	2.43	A_U	0.9794
556.9	17.96	0	A_G	0.9794
553.9	18.05	2.37	B_U	0.9794
552.5	18.1	0	B_G	0.9794
548	18.25	11.02	B_U	0.9794
538.9	18.56	0.5721	A_U	0.9794
531.3	18.82	0	A_G	0.9794
528.4	18.93	3.251	B_U	0.9794
520.3	19.22	1.499	A_U	0.9794
517.4	19.33	0	B_G	0.9794
512.8	19.5	0	A_G	0.9794
507.7	19.7	0	B_G	0.9794
505.1	19.8	0	A_G	0.9794
494.8	20.21	0	B_G	0.9794
480.1	20.83	7.554	B_U	0.9794
466.9	21.42	0	A_G	0.9794
439.4	22.76	1.985	B_U	0.9794
432.3	23.13	0.34	A_U	0.9794
431.3	23.18	0	A_G	0.9794
421.6	23.72	2.773	B_U	0.9794
406.2	24.62	0.4622	A_U	0.9794
397.8	25.14	0	B_G	0.9794
391.6	25.54	0	B_G	0.9794
390.9	25.58	1.015	A_U	0.9794
369.1	27.09	0	A_G	0.9794
363.1	27.54	0	B_G	0.9794
351.6	28.44	0.0503	A_U	0.9794
346.9	28.83	0	B_G	0.9794
342.1	29.23	9.576	B_U	0.9794
336.6	29.7	1.102	A_U	0.9794
330.9	30.22	0	A_G	0.9794
323.4	30.92	2.016	B_U	0.9794
318.5	31.4	0	B_G	0.9794
312.2	32.03	6.453	A_U	0.9794
302.1	33.11	11.89	B_U	0.9794
294.7	33.93	0	B_G	0.9794
272.2	36.74	0	A_G	0.9794
259.4	38.55	0.5177	A_U	0.9794
244	40.99	0	B_G	0.9794
240.5	41.58	1.107	A_U	0.9794
239.9	41.69	0	A_G	0.9794
216.2	46.25	1.508	A_U	0.9794
209.1	47.83	0	A_G	0.9794
193.4	51.71	0	B_G	0.9794
182.9	54.66	2.038	A_U	0.9794
165.3	60.48	0	B_G	0.9794
163.3	61.25	0	B_G	0.9794
159.9	62.55	7.855	B_U	0.9794
125.7	79.54	0.1591	A_U	0.9794
119.7	83.51	0	B_G	0.9794
102.4	97.67	0.0096	A_U	0.9794
77.83	128.5	0	B_G	0.9794
65.13	153.5	4.941	A_U	0.9794
54.55	183.3	0	B_G	0.9794
41.27	242.3	0.1217	A_U	0.9794
22.99	435	2.633	A_U	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