NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3115	3.21	0	A	0.9597
3115	3.21	1.124	B	0.9597
3109	3.217	2.368	B	0.9597
3109	3.217	0	A	0.9597
3107	3.219	0	A	0.9597
3107	3.219	1.847	B	0.9597
3104	3.222	1.298	B	0.9597
3104	3.222	0	A	0.9597
3098	3.228	0	A	0.9597
3098	3.228	0.4384	B	0.9597
3089	3.237	1.273	B	0.9597
3089	3.237	0	A	0.9597
3088	3.238	0	A	0.9597
3088	3.238	0.8778	B	0.9597
3084	3.242	1.947	B	0.9597
3084	3.242	0	A	0.9597
3079	3.248	0	A	0.9597
3079	3.248	2.245	B	0.9597
1608	6.22	0	A	0.9691
1605	6.23	763.5	B	0.9691
1593	6.277	48.14	B	0.9691
1591	6.286	0	A	0.9691
1572	6.363	0	A	0.9691
1552	6.442	702	B	0.9691
1548	6.458	0	A	0.9691
1544	6.478	138.5	B	0.9691
1541	6.491	77.54	B	0.9691
1539	6.498	0	A	0.9691
1531	6.533	0	A	0.9691
1499	6.67	0	A	0.9691
1496	6.683	160.6	B	0.9691
1478	6.766	6.433	B	0.9691
1458	6.857	0	A	0.9691
1447	6.909	1.83	B	0.9691
1434	6.971	0	A	0.9691
1430	6.994	0	A	0.9691
1430	6.995	11.76	B	0.9691
1411	7.086	108.9	B	0.9691
1398	7.152	0	A	0.9691
1396	7.163	34.31	B	0.9691
1387	7.21	0	A	0.9691
1379	7.252	53.12	B	0.9691
1366	7.323	0	A	0.9691
1357	7.371	800	B	0.9691
1355	7.383	0	A	0.9691
1342	7.449	0	A	0.9691
1327	7.533	436.8	B	0.9691
1299	7.698	0	A	0.9691
1294	7.726	127.4	B	0.9691
1278	7.827	143.5	B	0.9691
1276	7.839	0	A	0.9691
1258	7.952	120.5	B	0.9691
1250	8.001	0	A	0.9691
1240	8.061	0	A	0.9691
1234	8.107	144.2	B	0.9691
1212	8.252	343.4	B	0.9691
1204	8.304	0	A	0.9691
1185	8.439	97.99	B	0.9691
1176	8.503	0	A	0.9691
1175	8.51	46.36	B	0.9691
1165	8.585	0	A	0.9691
1142	8.754	2.546	B	0.9691
1140	8.77	0	A	0.9691
1101	9.086	22.89	B	0.9691
1085	9.22	0	A	0.9691
1082	9.245	0	A	0.9794
1081	9.254	24.67	B	0.9691
1063	9.407	25.61	B	0.9794
1041	9.605	9.241	B	0.9794
1041	9.606	0	A	0.9794
1010	9.904	0	B	0.9794
1010	9.904	0.3474	A	0.9794
999.8	10	0.1677	A	0.9794
999.7	10	0	B	0.9794
970.9	10.3	0	B	0.9794
970.3	10.31	3.373	A	0.9794
960.9	10.41	0	A	0.9794
953.7	10.49	8.919	A	0.9794
951.5	10.51	0	B	0.9794
943.7	10.6	27.36	B	0.9794
924.3	10.82	42.67	A	0.9794
920.9	10.86	0	B	0.9794
916.3	10.91	0	A	0.9794
910.9	10.98	3.787	A	0.9794
906.8	11.03	0	B	0.9794
871.4	11.48	34.28	B	0.9794
870.4	11.49	3.655	A	0.9794
870.3	11.49	0	B	0.9794
842.9	11.86	0	A	0.9794
816.6	12.25	12.81	B	0.9794
813.4	12.29	15.26	A	0.9794
807.7	12.38	0	B	0.9794
789.5	12.67	0	A	0.9794
776.5	12.88	0	B	0.9794
765.4	13.07	121.6	A	0.9794
753.3	13.27	0	B	0.9794
751.3	13.31	0	A	0.9794
746.4	13.4	11.18	A	0.9794
741.8	13.48	0	B	0.9794
737	13.57	4.17	A	0.9794
701.2	14.26	0	B	0.9794
685.3	14.59	0.0551	B	0.9794
681.2	14.68	0	A	0.9794
659.8	15.16	15.07	B	0.9794
612.6	16.32	0	A	0.9794
608.9	16.42	25.01	B	0.9794
604.7	16.54	3.259	A	0.9794
603.1	16.58	0	B	0.9794
590.6	16.93	9.779	A	0.9794
577.8	17.31	7.312	B	0.9794
569.5	17.56	0	A	0.9794
562.7	17.77	52.26	B	0.9794
537.3	18.61	0	B	0.9794
518.8	19.28	0	A	0.9794
508.8	19.65	1.784	B	0.9794
497	20.12	0.067	A	0.9794
481.8	20.75	1.257	A	0.9794
479	20.88	0	B	0.9794
466.8	21.42	0	A	0.9794
465.1	21.5	0	B	0.9794
449.5	22.25	5.509	A	0.9794
430.1	23.25	0	B	0.9794
424.1	23.58	12.46	B	0.9794
414.7	24.11	0	A	0.9794
381.8	26.19	26.18	B	0.9794
372.3	26.86	1.369	A	0.9794
305.7	32.71	2.716	A	0.9794
296.6	33.72	0	A	0.9794
287.2	34.82	0	B	0.9794
272.8	36.65	0.9164	B	0.9794
255.5	39.13	0	A	0.9794
251.5	39.76	6.118	A	0.9794
247.4	40.42	0	B	0.9794
223.8	44.68	0.5118	A	0.9794
216.4	46.2	0	B	0.9794
174.6	57.28	0	A	0.9794
134.7	74.25	0	B	0.9794
114.1	87.63	3.167	A	0.9794
95.2	105	1.918	B	0.9794
89.88	111.3	0	B	0.9794
86.57	115.5	1.209	A	0.9794
61.04	163.8	0	B	0.9794
37.35	267.7	0.7623	A	0.9794
18.05	554.2	0.0174	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