NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3150	3.175	5.849	A	0.9597
3148	3.176	2.692	A	0.9597
3136	3.189	12.79	A	0.9597
3132	3.193	1.427	A	0.9597
3130	3.195	13.44	A	0.9597
3129	3.196	14.15	A	0.9597
3129	3.196	2.044	A	0.9597
3126	3.199	17.31	A	0.9597
3123	3.202	30.49	A	0.9597
3116	3.209	1.274	A	0.9597
3114	3.211	1.169	A	0.9597
3110	3.215	2.94	A	0.9597
3110	3.215	1.435	A	0.9597
3107	3.219	0.7502	A	0.9597
3107	3.219	4.553	A	0.9597
3106	3.22	1.798	A	0.9597
3103	3.223	22.59	A	0.9597
3102	3.224	7.803	A	0.9597
3101	3.224	0.884	A	0.9597
3094	3.233	4.973	A	0.9597
3093	3.233	7.482	A	0.9597
3092	3.234	1.875	A	0.9597
3091	3.235	2.817	A	0.9597
3091	3.235	3.528	A	0.9597
3090	3.236	0.3808	A	0.9597
3083	3.244	0.3886	A	0.9597
3083	3.244	0.1054	A	0.9597
3082	3.245	0.0033	A	0.9597
1605	6.23	71.42	A	0.9691
1602	6.243	7.434	A	0.9691
1600	6.25	196.5	A	0.9691
1594	6.273	209.2	A	0.9691
1586	6.305	221.8	A	0.9691
1577	6.343	15.54	A	0.9691
1575	6.347	106.8	A	0.9691
1572	6.362	222.9	A	0.9691
1567	6.383	295.5	A	0.9691
1564	6.394	186.1	A	0.9691
1559	6.415	197.4	A	0.9691
1553	6.437	1942	A	0.9691
1545	6.473	11.88	A	0.9691
1536	6.509	4.326	A	0.9691
1533	6.523	74.45	A	0.9691
1529	6.539	72.97	A	0.9691
1526	6.552	127.4	A	0.9691
1519	6.584	126.8	A	0.9691
1511	6.619	333.7	A	0.9691
1502	6.66	6.178	A	0.9691
1497	6.678	11.55	A	0.9691
1492	6.704	86.16	A	0.9691
1483	6.744	51.63	A	0.9691
1480	6.758	8.533	A	0.9691
1473	6.791	182.3	A	0.9691
1467	6.819	105.9	A	0.9691
1457	6.863	4.392	A	0.9691
1454	6.876	54.2	A	0.9691
1451	6.893	32.37	A	0.9691
1446	6.916	42.16	A	0.9691
1440	6.945	75.07	A	0.9691
1436	6.964	11.94	A	0.9691
1429	6.996	209.9	A	0.9691
1421	7.038	19.06	A	0.9691
1415	7.067	3.462	A	0.9691
1407	7.105	234.1	A	0.9691
1399	7.15	41.35	A	0.9691
1395	7.169	19.88	A	0.9691
1376	7.266	41.78	A	0.9691
1367	7.314	23.57	A	0.9691
1365	7.328	179.6	A	0.9691
1360	7.355	37.69	A	0.9691
1357	7.367	75.49	A	0.9691
1356	7.376	76.52	A	0.9691
1345	7.437	42.31	A	0.9691
1342	7.451	69.39	A	0.9691
1339	7.469	82.49	A	0.9691
1336	7.484	125.5	A	0.9691
1332	7.506	240.5	A	0.9691
1328	7.533	69.79	A	0.9691
1325	7.55	242.1	A	0.9691
1319	7.582	95.73	A	0.9691
1315	7.605	11.07	A	0.9691
1310	7.634	328	A	0.9691
1304	7.669	127.1	A	0.9691
1298	7.707	15.85	A	0.9691
1291	7.748	55.06	A	0.9691
1286	7.776	489.3	A	0.9691
1276	7.838	385	A	0.9691
1265	7.902	429.3	A	0.9691
1260	7.939	134.2	A	0.9691
1259	7.946	58.39	A	0.9691
1254	7.977	201.1	A	0.9691
1250	8.002	464	A	0.9691
1246	8.023	198.5	A	0.9691
1243	8.044	293.2	A	0.9691
1235	8.098	552	A	0.9691
1225	8.166	58.88	A	0.9691
1219	8.204	311.1	A	0.9691
1213	8.242	63.66	A	0.9691
1202	8.319	93.62	A	0.9691
1191	8.398	7.195	A	0.9691
1189	8.412	108.7	A	0.9691
1179	8.479	11.51	A	0.9691
1179	8.484	75.72	A	0.9691
1173	8.527	3.624	A	0.9691
1159	8.63	10.94	A	0.9691
1138	8.79	137	A	0.9691
1134	8.819	194.8	A	0.9691
1132	8.83	109.4	A	0.9691
1125	8.892	293.9	A	0.9691
1119	8.939	46.9	A	0.9691
1112	8.995	16.27	A	0.9691
1101	9.08	38.82	A	0.9691
1100	9.088	55.32	A	0.9691
1094	9.142	1.425	A	0.9691
1082	9.244	10.71	A	0.9691
1074	9.31	98.54	A	0.9794
1066	9.38	0.6754	A	0.9794
1062	9.418	4.671	A	0.9794
1059	9.439	18.2	A	0.9794
1056	9.468	45.85	A	0.9794
1037	9.644	36.86	A	0.9794
1023	9.78	74.74	A	0.9794
996.2	10.04	39.23	A	0.9794
995.2	10.05	6.269	A	0.9794
990.6	10.1	0.0432	A	0.9794
989.3	10.11	5.582	A	0.9794
988.1	10.12	0.3117	A	0.9794
982.7	10.18	0.0789	A	0.9794
979.2	10.21	0.3237	A	0.9794
975.9	10.25	109.6	A	0.9794
974.3	10.26	1.659	A	0.9794
971.7	10.29	1.005	A	0.9794
947.8	10.55	0.17	A	0.9794
944.1	10.59	0.0198	A	0.9794
943.1	10.6	0.627	A	0.9794
935.1	10.69	0.1249	A	0.9794
926.2	10.8	0.1155	A	0.9794
920.9	10.86	89.88	A	0.9794
907.4	11.02	0.0677	A	0.9794
900.9	11.1	0.0921	A	0.9794
895.6	11.17	6.034	A	0.9794
894.7	11.18	0.1374	A	0.9794
877.4	11.4	111.6	A	0.9794
869.8	11.5	26.17	A	0.9794
866	11.55	0.0913	A	0.9794
862.1	11.6	6.15	A	0.9794
854.1	11.71	0.1034	A	0.9794
847.5	11.8	14.87	A	0.9794
840.1	11.9	22.64	A	0.9794
833	12	2.591	A	0.9794
831.1	12.03	8.532	A	0.9794
814.7	12.27	6.406	A	0.9794
809	12.36	1.303	A	0.9794
803.5	12.45	9.061	A	0.9794
802.2	12.47	1.401	A	0.9794
796.7	12.55	21.78	A	0.9794
788	12.69	74.3	A	0.9794
780.7	12.81	141.8	A	0.9794
767.6	13.03	30.21	A	0.9794
766.1	13.05	14.52	A	0.9794
762.6	13.11	51.63	A	0.9794
760.1	13.16	45.97	A	0.9794
757.9	13.19	43.82	A	0.9794
755.2	13.24	28.95	A	0.9794
742.6	13.47	19.27	A	0.9794
728.2	13.73	5.111	A	0.9794
726.7	13.76	7.231	A	0.9794
722	13.85	0.2516	A	0.9794
718.3	13.92	4.815	A	0.9794
715.1	13.98	16.86	A	0.9794
714.8	13.99	26.31	A	0.9794
711.1	14.06	9.377	A	0.9794
708.5	14.11	6.549	A	0.9794
707.1	14.14	9.412	A	0.9794
702.4	14.24	18.06	A	0.9794
701.7	14.25	0.5917	A	0.9794
698.1	14.33	20.29	A	0.9794
686.9	14.56	0.1836	A	0.9794
679.3	14.72	2.021	A	0.9794
663.3	15.08	2.179	A	0.9794
658.7	15.18	1.06	A	0.9794
647.7	15.44	35.12	A	0.9794
645.3	15.5	1.373	A	0.9794
638.6	15.66	20.48	A	0.9794
626.1	15.97	2.259	A	0.9794
621.7	16.09	20.65	A	0.9794
619.1	16.15	0.7548	A	0.9794
611.7	16.35	7.218	A	0.9794
605.2	16.52	0.5973	A	0.9794
603.9	16.56	7.014	A	0.9794
602.9	16.59	77.88	A	0.9794
597.6	16.73	1.735	A	0.9794
594.9	16.81	19.22	A	0.9794
567.2	17.63	0.8248	A	0.9794
565.7	17.68	3.058	A	0.9794
558.1	17.92	11.69	A	0.9794
556	17.99	0.771	A	0.9794
540.5	18.5	7.858	A	0.9794
539.8	18.52	0.1278	A	0.9794
536.9	18.63	6.318	A	0.9794
530.7	18.84	1.165	A	0.9794
524.3	19.07	14.4	A	0.9794
518.7	19.28	0.2821	A	0.9794
506.2	19.75	0.1908	A	0.9794
491.4	20.35	0.6142	A	0.9794
488.2	20.48	2.425	A	0.9794
482.9	20.71	0.7892	A	0.9794
476	21.01	1.333	A	0.9794
467.4	21.4	0.0506	A	0.9794
465.5	21.48	3.15	A	0.9794
452.2	22.12	0.0807	A	0.9794
439.9	22.73	3.309	A	0.9794
436.6	22.9	19.47	A	0.9794
433.3	23.08	0.6467	A	0.9794
424.3	23.57	10.09	A	0.9794
423.1	23.63	8.933	A	0.9794
414.3	24.14	2.417	A	0.9794
408.4	24.48	4.779	A	0.9794
399.8	25.01	21.62	A	0.9794
391.2	25.56	2.749	A	0.9794
387.4	25.82	2.555	A	0.9794
372.2	26.87	2.097	A	0.9794
368.4	27.15	0.4783	A	0.9794
358.5	27.9	20.52	A	0.9794
330.4	30.27	1.415	A	0.9794
323.3	30.93	1.606	A	0.9794
313.3	31.92	4.095	A	0.9794
299.6	33.37	5.517	A	0.9794
294.4	33.97	0.4266	A	0.9794
292.6	34.18	2.033	A	0.9794
282.5	35.39	1.667	A	0.9794
274.7	36.41	2.618	A	0.9794
262.8	38.05	0.3221	A	0.9794
246.8	40.52	17.54	A	0.9794
238.1	42.01	15.2	A	0.9794
218.3	45.82	15.1	A	0.9794
207.9	48.1	0.7745	A	0.9794
193	51.81	6.387	A	0.9794
184.7	54.15	3.979	A	0.9794
169.6	58.98	3.591	A	0.9794
145.8	68.56	16.96	A	0.9794
136.4	73.34	1.085	A	0.9794
131.2	76.24	1.252	A	0.9794
125	79.99	1.314	A	0.9794
121.7	82.14	2.845	A	0.9794
115.3	86.75	0.3441	A	0.9794
111.4	89.75	0.6754	A	0.9794
92.53	108.1	0.2065	A	0.9794
69.12	144.7	0.161	A	0.9794
68	147.1	0.1301	A	0.9794
59.57	167.9	0.8656	A	0.9794
50.29	198.8	0.2161	A	0.9794
37.74	265	0.4208	A	0.9794
34.94	286.2	0.4926	A	0.9794
23.23	430.5	0.6308	A	0.9794
17.09	585.1	0.0558	A	0.9794
9.512	1051	0.0249	A	0.9794
7.954	1257	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