NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3112	3.214	0	A_G	0.9597
3112	3.214	18.84	B_U	0.9597
3092	3.234	0	A_G	0.9597
3092	3.234	86.05	B_U	0.9597
3091	3.235	0	A_G	0.9597
3091	3.235	1.139	B_U	0.9597
3082	3.245	0	A_G	0.9597
3082	3.245	69.81	B_U	0.9597
3073	3.254	0	A_G	0.9597
3073	3.254	7.342	B_U	0.9597
3071	3.256	0	A_G	0.9597
3071	3.256	10.4	B_U	0.9597
3069	3.259	0	A_G	0.9597
3069	3.259	0.3348	B_U	0.9597
3066	3.261	0	A_G	0.9597
3066	3.261	2.206	B_U	0.9597
3062	3.265	0	A_G	0.9597
3062	3.265	8.608	B_U	0.9597
3062	3.266	0	A_G	0.9597
3062	3.266	4.711	B_U	0.9597
1615	6.192	110.7	B_U	0.9691
1614	6.196	0	A_G	0.9691
1598	6.258	0	A_G	0.9691
1594	6.274	1028	B_U	0.9691
1587	6.301	271.4	B_U	0.9691
1585	6.31	0	A_G	0.9691
1575	6.348	0	A_G	0.9691
1570	6.369	0.053	B_U	0.9691
1569	6.373	0	A_G	0.9691
1562	6.403	332.9	B_U	0.9691
1557	6.422	0	A_G	0.9691
1543	6.482	29.78	B_U	0.9691
1524	6.56	0	A_G	0.9691
1513	6.611	29.58	B_U	0.9691
1495	6.689	0	A_G	0.9691
1485	6.735	8.442	B_U	0.9691
1478	6.767	0	A_G	0.9691
1472	6.796	11.51	B_U	0.9691
1463	6.835	9.865	B_U	0.9691
1456	6.866	0	A_G	0.9691
1456	6.87	32.14	B_U	0.9691
1455	6.872	0	A_G	0.9691
1436	6.964	0	A_G	0.9691
1431	6.989	8.124	B_U	0.9691
1429	6.999	0	A_G	0.9691
1417	7.058	0	A_G	0.9691
1415	7.069	236.4	B_U	0.9691
1401	7.138	0.1571	B_U	0.9691
1397	7.157	0	A_G	0.9691
1384	7.226	5.242	B_U	0.9691
1380	7.245	149.3	B_U	0.9691
1375	7.273	0	A_G	0.9691
1370	7.297	0	A_G	0.9691
1366	7.318	83.71	B_U	0.9691
1363	7.337	0	A_G	0.9691
1348	7.417	56.02	B_U	0.9691
1343	7.444	0	A_G	0.9691
1333	7.5	546.1	B_U	0.9691
1319	7.579	360.2	B_U	0.9691
1315	7.603	230.5	B_U	0.9691
1302	7.679	0	A_G	0.9691
1298	7.706	0	A_G	0.9691
1292	7.741	94.97	B_U	0.9691
1283	7.795	0	A_G	0.9691
1266	7.897	19.14	B_U	0.9691
1258	7.949	0	A_G	0.9691
1250	8	0	A_G	0.9691
1241	8.055	139.7	B_U	0.9691
1222	8.182	0	A_G	0.9691
1218	8.212	344.4	B_U	0.9691
1199	8.343	59.44	B_U	0.9691
1192	8.39	0	A_G	0.9691
1185	8.435	0	A_G	0.9691
1185	8.441	13.29	B_U	0.9691
1179	8.481	290.1	B_U	0.9691
1178	8.487	0	A_G	0.9691
1170	8.546	17.02	B_U	0.9691
1167	8.569	0	A_G	0.9691
1147	8.716	43.36	B_U	0.9691
1145	8.735	0	A_G	0.9691
1119	8.939	0	A_G	0.9691
1088	9.19	1.201	B_U	0.9691
1085	9.214	0	A_G	0.9794
1084	9.226	13.51	B_U	0.9691
1083	9.231	0	A_G	0.9691
1079	9.27	2.693	B_U	0.9794
1055	9.476	6.7	B_U	0.9794
1004	9.957	0	A_G	0.9794
981.3	10.19	6.318	B_U	0.9794
978.5	10.22	0.699	A_U	0.9794
978.4	10.22	0	B_G	0.9794
973.2	10.28	0	A_G	0.9794
966.2	10.35	0	B_G	0.9794
966.2	10.35	0.8327	A_U	0.9794
962.5	10.39	20.46	B_U	0.9794
952.4	10.5	0.9003	A_U	0.9794
951.5	10.51	0	B_G	0.9794
936.2	10.68	0	A_G	0.9794
921	10.86	0	B_G	0.9794
919.6	10.87	0.1429	A_U	0.9794
897.3	11.14	145.3	A_U	0.9794
896.5	11.15	0	B_G	0.9794
891.1	11.22	0	B_G	0.9794
889.6	11.24	0.7743	A_U	0.9794
861	11.61	0	A_G	0.9794
853.5	11.72	13.43	B_U	0.9794
850.2	11.76	3.909	A_U	0.9794
848.8	11.78	0	B_G	0.9794
825.4	12.12	0	B_G	0.9794
824	12.14	0	A_G	0.9794
823.2	12.15	16.28	A_U	0.9794
809	12.36	0	B_G	0.9794
807	12.39	36.39	A_U	0.9794
791.5	12.63	3.246	B_U	0.9794
790.1	12.66	0	B_G	0.9794
789.4	12.67	11.68	A_U	0.9794
773.5	12.93	0	B_G	0.9794
770.3	12.98	1.127	A_U	0.9794
761.4	13.13	0	B_G	0.9794
758.3	13.19	4.794	B_U	0.9794
755.5	13.24	20.61	A_U	0.9794
752.8	13.28	2.698	B_U	0.9794
752.6	13.29	0	A_G	0.9794
751.2	13.31	0	A_G	0.9794
731.7	13.67	14.96	B_U	0.9794
721.1	13.87	0	B_G	0.9794
698.9	14.31	15.18	A_U	0.9794
679.9	14.71	0	B_G	0.9794
679.6	14.72	0	A_G	0.9794
678.7	14.73	8.548	A_U	0.9794
664.5	15.05	0	B_G	0.9794
661.2	15.12	0.0977	A_U	0.9794
647.7	15.44	1.664	B_U	0.9794
625.9	15.98	0	A_G	0.9794
622.6	16.06	3.953	A_U	0.9794
597.2	16.74	0	B_G	0.9794
594.5	16.82	4.067	B_U	0.9794
578.1	17.3	0	A_G	0.9794
577	17.33	3.425	A_U	0.9794
577	17.33	24.13	B_U	0.9794
556.2	17.98	0	A_G	0.9794
552.7	18.09	0	B_G	0.9794
547.8	18.25	0	A_G	0.9794
534.2	18.72	16.71	B_U	0.9794
527.6	18.95	0.6085	A_U	0.9794
526.9	18.98	0.3009	B_U	0.9794
516.6	19.36	0	B_G	0.9794
515.9	19.38	0	A_G	0.9794
513.2	19.48	0.06	A_U	0.9794
503.9	19.84	0	B_G	0.9794
501.3	19.95	0.5545	B_U	0.9794
499.1	20.04	0	A_G	0.9794
495.2	20.2	0	B_G	0.9794
492.2	20.32	0	A_G	0.9794
491.5	20.35	0.3936	A_U	0.9794
453.7	22.04	0.9837	B_U	0.9794
446	22.42	0	A_G	0.9794
426.1	23.47	0.1234	A_U	0.9794
413.5	24.18	0	B_G	0.9794
400.1	24.99	6.894	B_U	0.9794
388.8	25.72	0	A_G	0.9794
387.7	25.79	0	B_G	0.9794
364.4	27.44	0.0558	B_U	0.9794
339.9	29.42	0.1724	A_U	0.9794
339.7	29.44	0	A_G	0.9794
317.6	31.49	1.552	A_U	0.9794
308.7	32.4	0	B_G	0.9794
300.5	33.28	0.0353	A_U	0.9794
297.3	33.64	0	B_G	0.9794
294	34.02	2.591	B_U	0.9794
254.3	39.33	0	B_G	0.9794
218.2	45.82	1.175	A_U	0.9794
215.4	46.43	0	A_G	0.9794
193.2	51.75	7.054	A_U	0.9794
184.1	54.33	0	B_G	0.9794
172.3	58.05	2.351	A_U	0.9794
169.4	59.03	0	B_G	0.9794
167.7	59.63	0	A_G	0.9794
157.9	63.32	0	B_G	0.9794
120.9	82.74	0.0004	A_U	0.9794
89.32	112	0.4045	B_U	0.9794
79.53	125.7	1.419	A_U	0.9794
66.33	150.8	0	B_G	0.9794
56.88	175.8	0	B_G	0.9794
26.74	373.9	0.1031	A_U	0.9794
13.01	768.7	0.2199	A_U	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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