NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3112	3.213	1.129	A'	0.9597
3107	3.218	0.4192	A'	0.9597
3102	3.224	0.1669	A'	0.9597
3095	3.231	0.9459	A'	0.9597
3094	3.232	0.8552	A'	0.9597
3094	3.232	0.0375	A'	0.9597
3092	3.234	0.1124	A'	0.9597
3085	3.242	0.0979	A'	0.9597
3083	3.243	0.0839	A'	0.9597
3082	3.245	0.236	A'	0.9597
3082	3.245	0.1893	A'	0.9597
3081	3.246	0.1737	A'	0.9597
3080	3.247	0.0352	A'	0.9597
3075	3.252	0.2795	A'	0.9597
3075	3.252	0.0319	A'	0.9597
3073	3.254	0.1052	A'	0.9597
1608	6.219	181.1	A'	0.9691
1606	6.228	32.87	A'	0.9691
1593	6.279	208.6	A'	0.9691
1591	6.284	386.7	A'	0.9691
1579	6.332	158.3	A'	0.9691
1578	6.338	125.4	A'	0.9691
1569	6.375	39.39	A'	0.9691
1555	6.431	37.26	A'	0.9691
1554	6.434	31.26	A'	0.9691
1538	6.502	3.003	A'	0.9691
1536	6.512	5.215	A'	0.9691
1510	6.622	20.88	A'	0.9691
1500	6.667	8.121	A'	0.9691
1489	6.718	8.08	A'	0.9691
1476	6.775	204.1	A'	0.9691
1474	6.783	150.1	A'	0.9691
1456	6.869	9.868	A'	0.9691
1453	6.881	23.35	A'	0.9691
1439	6.947	34.93	A'	0.9691
1437	6.959	4.441	A'	0.9691
1434	6.975	6.449	A'	0.9691
1425	7.02	44.89	A'	0.9691
1417	7.055	27.55	A'	0.9691
1410	7.094	20.03	A'	0.9691
1397	7.159	0.4667	A'	0.9691
1390	7.194	24.32	A'	0.9691
1384	7.223	21.96	A'	0.9691
1383	7.231	159.7	A'	0.9691
1375	7.274	60.09	A'	0.9691
1369	7.305	40.37	A'	0.9691
1360	7.353	180.6	A'	0.9691
1354	7.387	108.9	A'	0.9691
1342	7.452	68.91	A'	0.9691
1336	7.483	47.93	A'	0.9691
1318	7.585	50.38	A'	0.9691
1298	7.704	32.04	A'	0.9691
1295	7.722	18.59	A'	0.9691
1277	7.833	6	A'	0.9691
1260	7.939	86.57	A'	0.9691
1253	7.983	179	A'	0.9691
1239	8.073	14.06	A'	0.9691
1232	8.117	151.2	A'	0.9691
1222	8.185	74.47	A'	0.9691
1200	8.333	133.5	A'	0.9691
1194	8.376	37.13	A'	0.9691
1188	8.415	7.336	A'	0.9691
1183	8.453	6.311	A'	0.9691
1181	8.47	6.004	A'	0.9691
1175	8.508	35.62	A'	0.9691
1154	8.662	41.04	A'	0.9691
1153	8.675	6.573	A'	0.9691
1127	8.87	19.26	A'	0.9691
1102	9.073	10.92	A'	0.9691
1087	9.203	3.899	A'	0.9691
1086	9.209	0.4088	A'	0.9794
1080	9.263	12.58	A'	0.9691
1061	9.429	2.453	A'	0.9794
1031	9.702	2.735	A'	0.9794
1010	9.897	11.92	A'	0.9794
1006	9.938	0.3735	A"	0.9794
996.8	10.03	0.6401	A"	0.9794
993.4	10.07	0.1258	A"	0.9794
985	10.15	0.0019	A"	0.9794
981.3	10.19	0.0001	A"	0.9794
971.8	10.29	1.726	A"	0.9794
949.2	10.54	15.98	A"	0.9794
936.7	10.68	0.0821	A'	0.9794
929.4	10.76	72.68	A"	0.9794
919.7	10.87	4.261	A"	0.9794
916.9	10.91	2.095	A"	0.9794
911.5	10.97	0.3185	A'	0.9794
891.1	11.22	10.33	A"	0.9794
888	11.26	1.891	A'	0.9794
873.1	11.45	3.511	A'	0.9794
861.8	11.6	18.64	A"	0.9794
846.9	11.81	0.6058	A'	0.9794
827.9	12.08	6.217	A'	0.9794
823.3	12.15	2.037	A"	0.9794
807.4	12.39	25.6	A"	0.9794
804.4	12.43	23.61	A"	0.9794
796.6	12.55	0.2207	A"	0.9794
785.7	12.73	0.7059	A'	0.9794
750.4	13.33	0.3847	A"	0.9794
747.7	13.37	6.584	A'	0.9794
745.6	13.41	4.043	A"	0.9794
735.5	13.6	5.714	A"	0.9794
730.8	13.68	1.693	A'	0.9794
727.8	13.74	10.92	A"	0.9794
703.6	14.21	2.499	A"	0.9794
693.3	14.42	5.023	A'	0.9794
690.8	14.48	1.549	A"	0.9794
673.9	14.84	9.164	A'	0.9794
660.4	15.14	0.3909	A'	0.9794
655.8	15.25	0.8649	A"	0.9794
632.4	15.81	1.816	A'	0.9794
623.2	16.05	0.3036	A"	0.9794
619.7	16.14	2.736	A'	0.9794
611.3	16.36	9.095	A"	0.9794
601.6	16.62	3.582	A"	0.9794
597.5	16.74	2.989	A'	0.9794
595	16.81	1.626	A"	0.9794
581.6	17.19	12.01	A'	0.9794
575.5	17.38	0.4192	A"	0.9794
559.9	17.86	1.883	A'	0.9794
552.4	18.1	2.154	A"	0.9794
550	18.18	1.988	A'	0.9794
548.9	18.22	0.0058	A"	0.9794
528.6	18.92	0.4472	A'	0.9794
519	19.27	0.7981	A'	0.9794
516.3	19.37	3.233	A"	0.9794
507.6	19.7	0.0264	A"	0.9794
488.9	20.45	9.895	A'	0.9794
480.8	20.8	0.0985	A"	0.9794
457.1	21.88	2.745	A'	0.9794
448.1	22.32	1.366	A"	0.9794
431.8	23.16	1.367	A'	0.9794
412.5	24.24	0.4047	A'	0.9794
411.7	24.29	0.3198	A"	0.9794
366.2	27.31	1.846	A"	0.9794
365.4	27.37	1.071	A'	0.9794
358.9	27.86	2.577	A'	0.9794
358.8	27.87	3.19	A"	0.9794
339.1	29.49	0.4158	A"	0.9794
310.6	32.2	1.472	A"	0.9794
309.2	32.34	1.647	A'	0.9794
297.7	33.59	0.9449	A"	0.9794
296.7	33.7	0.053	A'	0.9794
273.9	36.51	2.053	A'	0.9794
273.1	36.62	0.9346	A"	0.9794
244.9	40.84	0.3217	A"	0.9794
226.1	44.22	0.0425	A"	0.9794
213.1	46.92	2.421	A'	0.9794
189	52.91	0.4527	A"	0.9794
171.9	58.18	0.0127	A"	0.9794
148.4	67.4	0.0345	A"	0.9794
112.8	88.67	1.502	A"	0.9794
104.2	95.95	0.3543	A"	0.9794
72.85	137.3	6.72	A"	0.9794
57.53	173.8	0.4984	A"	0.9794
36.85	271.3	0.3928	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