NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3145	3.18	4.29	A'	0.9597
3129	3.196	4.271	A'	0.9597
3114	3.211	3.814	A'	0.9597
3108	3.217	1.399	A'	0.9597
3107	3.218	2.159	A'	0.9597
3107	3.218	0.2067	A'	0.9597
3107	3.219	0.5445	A'	0.9597
3106	3.22	0.5889	A'	0.9597
3099	3.227	0.1743	A'	0.9597
3097	3.229	0.1566	A'	0.9597
3094	3.232	0.7299	A'	0.9597
3089	3.237	1.519	A'	0.9597
3089	3.237	0.0812	A'	0.9597
3085	3.241	0.8064	A'	0.9597
3083	3.243	1.871	A'	0.9597
3082	3.245	0.4009	A'	0.9597
3080	3.246	0.2919	A'	0.9597
3079	3.247	0.0664	A'	0.9597
3068	3.26	0.6881	A'	0.9597
1607	6.223	155.7	A'	0.9691
1599	6.254	273.9	A'	0.9691
1588	6.298	32.24	A'	0.9691
1578	6.337	509.6	A'	0.9691
1562	6.403	171.6	A'	0.9691
1557	6.424	11.32	A'	0.9691
1547	6.463	186.3	A'	0.9691
1540	6.494	33.79	A'	0.9691
1539	6.496	15	A'	0.9691
1531	6.531	154.6	A'	0.9691
1518	6.585	43.8	A'	0.9691
1498	6.675	70.74	A'	0.9691
1481	6.75	16.21	A'	0.9691
1477	6.769	91.3	A'	0.9691
1461	6.844	0.5109	A'	0.9691
1452	6.887	85.35	A'	0.9691
1443	6.93	4.431	A'	0.9691
1438	6.955	49.9	A'	0.9691
1431	6.988	31.83	A'	0.9691
1430	6.994	50.26	A'	0.9691
1407	7.106	175.9	A'	0.9691
1383	7.229	7.864	A'	0.9691
1380	7.247	50.41	A'	0.9691
1372	7.289	172.7	A'	0.9691
1366	7.323	113.3	A'	0.9691
1355	7.382	250.3	A'	0.9691
1346	7.431	353.5	A'	0.9691
1334	7.496	278.1	A'	0.9691
1320	7.576	144.3	A'	0.9691
1313	7.615	45.85	A'	0.9691
1308	7.647	103.4	A'	0.9691
1294	7.726	106.4	A'	0.9691
1287	7.77	24.54	A'	0.9691
1260	7.939	0.0705	A'	0.9691
1254	7.974	28.84	A'	0.9691
1239	8.074	67.49	A'	0.9691
1229	8.139	137.3	A'	0.9691
1211	8.257	140.8	A'	0.9691
1200	8.332	105.6	A'	0.9691
1199	8.344	138.7	A'	0.9691
1195	8.366	3.847	A'	0.9691
1185	8.44	70.79	A'	0.9691
1178	8.489	83.78	A'	0.9691
1173	8.526	55.39	A'	0.9691
1166	8.574	61.6	A'	0.9691
1126	8.878	29.4	A'	0.9691
1121	8.919	10.44	A'	0.9691
1106	9.042	2.713	A'	0.9691
1096	9.123	2.555	A'	0.9691
1082	9.239	0.5628	A'	0.9691
1063	9.406	3.414	A'	0.9794
1061	9.426	9.938	A'	0.9794
1042	9.596	13.37	A'	0.9794
1026	9.749	14.48	A'	0.9794
1009	9.912	0.3537	A"	0.9794
1006	9.942	0.0787	A"	0.9794
997.5	10.03	0.038	A"	0.9794
993.2	10.07	0.0179	A"	0.9794
974.2	10.26	60.1	A'	0.9794
973.7	10.27	1.47	A"	0.9794
970.1	10.31	2.491	A"	0.9794
948.4	10.54	0.4101	A"	0.9794
948.1	10.55	4.354	A'	0.9794
937.8	10.66	13.4	A"	0.9794
931.4	10.74	12.61	A"	0.9794
913.1	10.95	3.961	A'	0.9794
912.7	10.96	0.1937	A"	0.9794
888.5	11.25	14	A"	0.9794
867.7	11.52	13.56	A"	0.9794
866.2	11.55	16.16	A'	0.9794
861	11.61	0.5164	A"	0.9794
857.6	11.66	0.6457	A"	0.9794
847.9	11.79	0.6928	A"	0.9794
830.2	12.05	41.68	A"	0.9794
819.5	12.2	5.224	A'	0.9794
802.6	12.46	6.018	A'	0.9794
791.2	12.64	0.1409	A'	0.9794
786.3	12.72	0.1458	A"	0.9794
763.1	13.1	41.96	A"	0.9794
762.2	13.12	17.75	A"	0.9794
754	13.26	33.04	A"	0.9794
747.9	13.37	14.23	A"	0.9794
744.5	13.43	3.208	A'	0.9794
721.6	13.86	0.1196	A"	0.9794
718	13.93	1.797	A"	0.9794
705	14.18	1.477	A'	0.9794
696.8	14.35	20.24	A'	0.9794
692.5	14.44	2.58	A"	0.9794
663.7	15.07	11.64	A"	0.9794
648.7	15.42	8.131	A'	0.9794
625.8	15.98	8.265	A'	0.9794
618.5	16.17	0.0029	A"	0.9794
605.7	16.51	9.537	A'	0.9794
592.2	16.89	5.38	A'	0.9794
580.6	17.22	6.665	A'	0.9794
567.6	17.62	1.627	A"	0.9794
551.4	18.13	1.99	A'	0.9794
531.6	18.81	9.721	A'	0.9794
528.6	18.92	0.0003	A"	0.9794
516.5	19.36	0.0178	A'	0.9794
510.3	19.6	0.0242	A"	0.9794
496.4	20.14	0.3458	A"	0.9794
472.5	21.16	20.21	A'	0.9794
456.8	21.89	18.46	A'	0.9794
455.4	21.96	0.3414	A"	0.9794
449.4	22.25	6.866	A"	0.9794
431.2	23.19	0.0315	A'	0.9794
427.1	23.41	5.105	A"	0.9794
415.9	24.04	1.972	A"	0.9794
414.8	24.11	2.988	A'	0.9794
409.8	24.4	2.368	A"	0.9794
369.5	27.07	0.1431	A"	0.9794
362.7	27.57	1.464	A'	0.9794
329.7	30.33	4.418	A"	0.9794
307.6	32.51	11.94	A'	0.9794
278.4	35.92	0.0726	A"	0.9794
238.1	42.01	2.634	A"	0.9794
228.9	43.69	0.0074	A"	0.9794
228.1	43.84	2.416	A'	0.9794
215.7	46.36	2.762	A'	0.9794
193.6	51.66	0.5412	A"	0.9794
171	58.48	2.195	A"	0.9794
149.7	66.78	1.186	A'	0.9794
142.4	70.23	0.009	A"	0.9794
116.1	86.11	0.8851	A"	0.9794
83.17	120.2	0.525	A"	0.9794
79.38	126	0.5716	A'	0.9794
53.91	185.5	0.0414	A"	0.9794
42.06	237.8	2.071	A"	0.9794
20.42	489.8	0.1621	A"	0.9794
13.9	719.6	0.0535	A"	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