NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3122	3.203	6.229	A	0.9597
3120	3.205	32.76	A	0.9597
3103	3.222	57.66	A	0.9597
3102	3.223	117.2	A	0.9597
3101	3.225	68.47	A	0.9597
3100	3.226	82.99	A	0.9597
3098	3.227	74.48	A	0.9597
3094	3.232	19.36	A	0.9597
3091	3.235	9.067	A	0.9597
3091	3.235	4.732	A	0.9597
3083	3.243	6.657	A	0.9597
3082	3.245	9.728	A	0.9597
3082	3.245	9.102	A	0.9597
3080	3.247	1.672	A	0.9597
3079	3.247	3.15	A	0.9597
3078	3.249	3.103	A	0.9597
3067	3.261	1.573	A	0.9597
3065	3.262	5.329	A	0.9597
3061	3.267	114.4	A	0.9597
3056	3.272	119	A	0.9597
3049	3.28	42.61	A	0.9597
3045	3.284	29.08	A	0.9597
3043	3.286	94.26	A	0.9597
3040	3.289	52.33	A	0.9597
3040	3.29	18.39	A	0.9597
3037	3.293	102.8	A	0.9597
1608	6.22	30.82	A	0.9691
1607	6.222	22.97	A	0.9691
1602	6.241	160.3	A	0.9691
1599	6.254	33.66	A	0.9691
1591	6.283	357.1	A	0.9691
1584	6.312	137.2	A	0.9691
1583	6.319	817	A	0.9691
1579	6.333	112	A	0.9691
1570	6.371	1930	A	0.9691
1564	6.396	456.8	A	0.9691
1559	6.416	1630	A	0.9691
1556	6.425	123.1	A	0.9691
1550	6.452	390.3	A	0.9691
1541	6.49	5.87	A	0.9691
1532	6.529	39.1	A	0.9691
1520	6.579	184.5	A	0.9691
1511	6.618	113	A	0.9691
1498	6.675	0.6642	A	0.9691
1492	6.701	108.5	A	0.9691
1489	6.717	117.6	A	0.9691
1482	6.746	11.62	A	0.9691
1476	6.775	59.19	A	0.9691
1474	6.785	430.9	A	0.9691
1471	6.8	0.8461	A	0.9691
1466	6.82	80.3	A	0.9691
1457	6.862	48.41	A	0.9691
1445	6.919	2.862	A	0.9691
1438	6.954	51.33	A	0.9691
1429	6.999	30.02	A	0.9691
1416	7.06	8.271	A	0.9691
1408	7.1	30.28	A	0.9691
1403	7.129	39.09	A	0.9691
1388	7.205	61.36	A	0.9691
1385	7.222	3.885	A	0.9691
1369	7.304	60.33	A	0.9691
1356	7.373	16.42	A	0.9691
1352	7.396	73.62	A	0.9691
1348	7.418	1.608	A	0.9691
1343	7.449	30.22	A	0.9691
1341	7.457	0.0955	A	0.9691
1332	7.506	275.7	A	0.9691
1331	7.516	13.47	A	0.9691
1329	7.526	631.9	A	0.9691
1326	7.541	90.11	A	0.9691
1315	7.607	75.95	A	0.9691
1309	7.64	42.31	A	0.9691
1305	7.66	60.94	A	0.9691
1296	7.718	395.3	A	0.9691
1293	7.736	6.424	A	0.9691
1286	7.778	6.338	A	0.9691
1283	7.794	233.9	A	0.9691
1276	7.839	16.57	A	0.9691
1268	7.884	490.1	A	0.9691
1258	7.951	63.32	A	0.9691
1252	7.987	292.1	A	0.9691
1246	8.029	796.2	A	0.9691
1243	8.042	174.7	A	0.9691
1240	8.065	42.8	A	0.9691
1239	8.071	512.3	A	0.9691
1234	8.102	95.67	A	0.9691
1220	8.197	1816	A	0.9691
1215	8.23	1952	A	0.9691
1207	8.282	100.6	A	0.9691
1195	8.368	15.89	A	0.9691
1187	8.425	3.978	A	0.9691
1187	8.428	412	A	0.9691
1168	8.562	1.889	A	0.9691
1165	8.587	23.9	A	0.9691
1159	8.625	60.19	A	0.9691
1157	8.647	22.65	A	0.9691
1140	8.775	3.389	A	0.9691
1133	8.829	71.33	A	0.9691
1115	8.966	5.581	A	0.9691
1110	9.008	7.939	A	0.9691
1106	9.038	118.9	A	0.9691
1100	9.088	163	A	0.9691
1090	9.174	4.292	A	0.9691
1087	9.204	0.7175	A	0.9691
1079	9.267	16.91	A	0.9691
1077	9.282	24.92	A	0.9794
1066	9.383	1.463	A	0.9794
1062	9.418	13.69	A	0.9794
1057	9.462	176.2	A	0.9794
1045	9.568	93.35	A	0.9794
1026	9.751	4.725	A	0.9794
996	10.04	64.1	A	0.9794
995.5	10.04	66.93	A	0.9794
989.8	10.1	10.48	A	0.9794
985.5	10.15	93.77	A	0.9794
940	10.64	0.6558	A	0.9794
939.4	10.65	3.393	A	0.9794
930.7	10.75	0.0051	A	0.9794
925.4	10.81	1.257	A	0.9794
919.6	10.87	2.563	A	0.9794
913.4	10.95	0.1665	A	0.9794
911.6	10.97	0.4819	A	0.9794
901.2	11.1	1.333	A	0.9794
895.2	11.17	0.8801	A	0.9794
880.7	11.35	0.8141	A	0.9794
875.8	11.42	87.22	A	0.9794
870.1	11.49	2.132	A	0.9794
857.3	11.66	11.1	A	0.9794
855.1	11.7	30.59	A	0.9794
845.3	11.83	5.41	A	0.9794
841.3	11.89	2.566	A	0.9794
839.1	11.92	5.476	A	0.9794
832.2	12.02	0.3757	A	0.9794
823.8	12.14	19.58	A	0.9794
817	12.24	1.321	A	0.9794
812.2	12.31	6.681	A	0.9794
807.8	12.38	18.75	A	0.9794
807.2	12.39	2.351	A	0.9794
794.9	12.58	0.0549	A	0.9794
790.8	12.64	0.4561	A	0.9794
788.3	12.69	6.468	A	0.9794
782.5	12.78	1.046	A	0.9794
779.2	12.83	57.3	A	0.9794
773	12.94	2.237	A	0.9794
771.5	12.96	18.39	A	0.9794
769.5	13	129.9	A	0.9794
764.2	13.09	58.81	A	0.9794
750.1	13.33	9.286	A	0.9794
748	13.37	40.63	A	0.9794
745.9	13.41	50.41	A	0.9794
745.2	13.42	26.16	A	0.9794
740	13.51	5.975	A	0.9794
731.8	13.66	36.86	A	0.9794
728.6	13.72	0.7914	A	0.9794
726.9	13.76	3.254	A	0.9794
721.3	13.86	0.0288	A	0.9794
711.2	14.06	0.8549	A	0.9794
701.1	14.26	2.638	A	0.9794
694.3	14.4	13	A	0.9794
687.6	14.54	11.67	A	0.9794
687.3	14.55	13.48	A	0.9794
682.4	14.65	0.8721	A	0.9794
679.7	14.71	4.346	A	0.9794
678.6	14.74	6.428	A	0.9794
654	15.29	8.911	A	0.9794
644.6	15.51	3.74	A	0.9794
629.9	15.87	0.8107	A	0.9794
628.3	15.92	1.654	A	0.9794
622.2	16.07	1.185	A	0.9794
620.1	16.13	0.1699	A	0.9794
613.9	16.29	0.8015	A	0.9794
612.5	16.33	1.41	A	0.9794
609.6	16.41	29.25	A	0.9794
606.7	16.48	16.12	A	0.9794
600.8	16.64	2.351	A	0.9794
587.6	17.02	2.7	A	0.9794
580.7	17.22	3.525	A	0.9794
569.5	17.56	0.7029	A	0.9794
556.7	17.96	1.411	A	0.9794
553.8	18.06	0.0717	A	0.9794
551.1	18.14	0.4992	A	0.9794
533	18.76	0.1779	A	0.9794
530.2	18.86	0.1157	A	0.9794
514.6	19.43	1.772	A	0.9794
512.8	19.5	0.1171	A	0.9794
503.3	19.87	0.8865	A	0.9794
494.3	20.23	0.5645	A	0.9794
488.1	20.49	0.4263	A	0.9794
485.7	20.59	4.896	A	0.9794
473.2	21.13	1.379	A	0.9794
470.4	21.26	35.54	A	0.9794
465.9	21.47	1.098	A	0.9794
450.2	22.21	99.41	A	0.9794
442.3	22.61	2.427	A	0.9794
430.4	23.24	1.54	A	0.9794
428	23.36	5.195	A	0.9794
419.6	23.83	21.48	A	0.9794
413.3	24.2	3.31	A	0.9794
406	24.63	8.672	A	0.9794
397.5	25.16	5.232	A	0.9794
394.6	25.34	42.68	A	0.9794
383.4	26.08	40.81	A	0.9794
348.3	28.71	8.399	A	0.9794
341.3	29.3	0.3287	A	0.9794
327.8	30.5	0.5481	A	0.9794
314.8	31.77	2.175	A	0.9794
313.1	31.94	0.0249	A	0.9794
308.2	32.45	20.46	A	0.9794
300.2	33.31	0.6108	A	0.9794
289.2	34.57	0.1822	A	0.9794
284.4	35.17	0.2997	A	0.9794
273.4	36.58	0.1371	A	0.9794
268.8	37.21	2.069	A	0.9794
239.8	41.7	0.043	A	0.9794
221	45.26	1.139	A	0.9794
198.6	50.36	0.354	A	0.9794
173.4	57.67	0.1406	A	0.9794
149	67.1	0.4048	A	0.9794
147.1	67.96	0.642	A	0.9794
139.2	71.82	0.2303	A	0.9794
134.8	74.21	0.1055	A	0.9794
123.9	80.74	0.6637	A	0.9794
121.9	82.02	0.4417	A	0.9794
109.9	91	0.8354	A	0.9794
103.1	96.96	0.2752	A	0.9794
70.92	141	0.0092	A	0.9794
69.59	143.7	0.0253	A	0.9794
65.81	152	0.0991	A	0.9794
53.15	188.2	0.1296	A	0.9794
29.58	338	0.0183	A	0.9794
25.43	393.3	0.0168	A	0.9794
15.75	635	0.0023	A	0.9794
11.17	895.2	0.0238	A	0.9794
8.19	1221	0.0186	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