NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3132	3.192	24.13	A	0.9597
3124	3.201	25.67	A	0.9597
3101	3.224	80.02	A	0.9597
3096	3.23	69.91	A	0.9597
3094	3.232	80.66	A	0.9597
3091	3.235	25.36	A	0.9597
3089	3.237	12.96	A	0.9597
3087	3.24	10.75	A	0.9597
3081	3.245	62.02	A	0.9597
3081	3.246	5.245	A	0.9597
3079	3.248	0.4083	A	0.9597
3075	3.252	3.633	A	0.9597
3074	3.253	2.232	A	0.9597
3063	3.265	0.4816	A	0.9597
3056	3.272	72.43	A	0.9597
3055	3.273	65.07	A	0.9597
3054	3.275	72.46	A	0.9597
3042	3.287	58.2	A	0.9597
3040	3.29	2.727	A	0.9597
3039	3.291	17.55	A	0.9597
3036	3.293	29.19	A	0.9597
3035	3.295	112.7	A	0.9597
1607	6.221	5.18	A	0.9691
1604	6.233	24.57	A	0.9691
1603	6.24	19.12	A	0.9691
1596	6.265	39.24	A	0.9691
1585	6.308	323.2	A	0.9691
1575	6.35	215.9	A	0.9691
1574	6.355	18.24	A	0.9691
1567	6.38	234.8	A	0.9691
1563	6.397	59.09	A	0.9691
1561	6.407	94.9	A	0.9691
1551	6.448	458.5	A	0.9691
1535	6.515	63.06	A	0.9691
1526	6.554	87.26	A	0.9691
1517	6.591	2.992	A	0.9691
1505	6.643	90.63	A	0.9691
1497	6.68	87.64	A	0.9691
1492	6.7	6.596	A	0.9691
1481	6.754	6.487	A	0.9691
1475	6.778	31.48	A	0.9691
1465	6.824	68.94	A	0.9691
1459	6.852	51.1	A	0.9691
1450	6.895	354.8	A	0.9691
1448	6.908	47.19	A	0.9691
1446	6.914	7.154	A	0.9691
1433	6.979	359.2	A	0.9691
1419	7.05	29.34	A	0.9691
1415	7.067	36.79	A	0.9691
1401	7.139	51.56	A	0.9691
1396	7.165	49.91	A	0.9691
1377	7.264	2.546	A	0.9691
1367	7.314	71.32	A	0.9691
1367	7.315	13.75	A	0.9691
1362	7.341	35.07	A	0.9691
1358	7.363	40.74	A	0.9691
1343	7.444	49.83	A	0.9691
1335	7.492	45.9	A	0.9691
1331	7.513	40.77	A	0.9691
1327	7.537	223.8	A	0.9691
1322	7.563	260.9	A	0.9691
1317	7.594	25.95	A	0.9691
1311	7.629	286.6	A	0.9691
1308	7.648	15.08	A	0.9691
1302	7.683	75.96	A	0.9691
1295	7.722	74.63	A	0.9691
1291	7.747	513.5	A	0.9691
1275	7.843	219.2	A	0.9691
1264	7.911	6.475	A	0.9691
1256	7.96	60.75	A	0.9691
1246	8.029	20.7	A	0.9691
1245	8.035	26.11	A	0.9691
1237	8.085	250.5	A	0.9691
1233	8.109	544	A	0.9691
1223	8.175	115.7	A	0.9691
1210	8.266	85.9	A	0.9691
1205	8.3	14.01	A	0.9691
1185	8.437	96.46	A	0.9691
1175	8.509	68.57	A	0.9691
1171	8.54	418.5	A	0.9691
1166	8.579	100.8	A	0.9691
1161	8.614	8.486	A	0.9691
1157	8.641	35.39	A	0.9691
1146	8.726	721.6	A	0.9691
1130	8.847	23.83	A	0.9691
1126	8.878	3.465	A	0.9691
1117	8.952	46.84	A	0.9691
1111	9	2.423	A	0.9691
1101	9.08	6.803	A	0.9691
1086	9.208	38.24	A	0.9794
1081	9.247	12.38	A	0.9691
1079	9.267	17.01	A	0.9794
1063	9.407	117.4	A	0.9794
1060	9.431	48.01	A	0.9794
1052	9.509	48.79	A	0.9794
1047	9.554	6.535	A	0.9794
1033	9.682	167.2	A	0.9794
995.3	10.05	31.82	A	0.9794
994.5	10.06	55.7	A	0.9794
987.7	10.12	6.855	A	0.9794
932	10.73	0.0549	A	0.9794
927	10.79	0.0716	A	0.9794
925.4	10.81	0.0088	A	0.9794
911.6	10.97	1.431	A	0.9794
909.3	11	33.37	A	0.9794
909	11	7.564	A	0.9794
901.8	11.09	14.53	A	0.9794
894.5	11.18	1.433	A	0.9794
890.8	11.23	2.359	A	0.9794
888	11.26	0.0692	A	0.9794
881.1	11.35	85.95	A	0.9794
862.6	11.59	0.2285	A	0.9794
843.3	11.86	1.81	A	0.9794
840.6	11.9	7.905	A	0.9794
834.3	11.99	2.281	A	0.9794
829.7	12.05	3.146	A	0.9794
826.4	12.1	14.69	A	0.9794
823.9	12.14	0.271	A	0.9794
803	12.45	3.782	A	0.9794
793.7	12.6	47.83	A	0.9794
792.3	12.62	4.939	A	0.9794
785.9	12.72	5.364	A	0.9794
778.4	12.85	11.18	A	0.9794
776	12.89	10.36	A	0.9794
767.7	13.03	23.39	A	0.9794
766.6	13.04	0.3511	A	0.9794
753.1	13.28	38.85	A	0.9794
747.6	13.38	32.51	A	0.9794
745.2	13.42	11.85	A	0.9794
740.8	13.5	20.85	A	0.9794
740.1	13.51	91.93	A	0.9794
737.3	13.56	3.775	A	0.9794
725.2	13.79	5.075	A	0.9794
721.2	13.87	17.8	A	0.9794
715.4	13.98	2.722	A	0.9794
711.3	14.06	3.942	A	0.9794
704	14.21	6.874	A	0.9794
697.8	14.33	0.813	A	0.9794
694.8	14.39	2.946	A	0.9794
690.8	14.48	17.77	A	0.9794
677.9	14.75	1.598	A	0.9794
662.6	15.09	13.06	A	0.9794
659	15.17	12.51	A	0.9794
656.8	15.22	0.9725	A	0.9794
656.6	15.23	2.376	A	0.9794
638.2	15.67	9.815	A	0.9794
626.9	15.95	0.4355	A	0.9794
620.8	16.11	0.8405	A	0.9794
619	16.15	4.184	A	0.9794
610.1	16.39	1.073	A	0.9794
608.9	16.42	9.059	A	0.9794
604.3	16.55	3.723	A	0.9794
590.8	16.93	1.739	A	0.9794
582.9	17.16	1.922	A	0.9794
574.4	17.41	0.722	A	0.9794
565.1	17.69	0.7115	A	0.9794
550.8	18.16	4.684	A	0.9794
548.2	18.24	14.06	A	0.9794
545.8	18.32	9.973	A	0.9794
535.9	18.66	0.1603	A	0.9794
533.1	18.76	0.4971	A	0.9794
524.8	19.05	1.834	A	0.9794
518.4	19.29	19.17	A	0.9794
498.7	20.05	0.1466	A	0.9794
497.7	20.09	1.142	A	0.9794
476.7	20.98	0.0692	A	0.9794
472.2	21.18	0.9216	A	0.9794
466.9	21.42	0.1184	A	0.9794
450.8	22.18	4.574	A	0.9794
443.2	22.56	2.482	A	0.9794
441.4	22.66	0.9278	A	0.9794
434.6	23.01	0.6612	A	0.9794
426.8	23.43	21.16	A	0.9794
407.6	24.54	1.658	A	0.9794
377.8	26.47	0.4521	A	0.9794
370.5	26.99	0.6574	A	0.9794
365.3	27.38	3.668	A	0.9794
339.7	29.44	4.894	A	0.9794
337.9	29.59	10.76	A	0.9794
320	31.25	1.014	A	0.9794
305.4	32.75	1.882	A	0.9794
295.3	33.87	0.0746	A	0.9794
292.2	34.22	7.676	A	0.9794
278	35.97	0.4949	A	0.9794
276.1	36.22	1.396	A	0.9794
256.1	39.04	0.3818	A	0.9794
227.3	44	4.002	A	0.9794
224.5	44.55	25.52	A	0.9794
220	45.46	0.3727	A	0.9794
177.1	56.45	0.1971	A	0.9794
162.8	61.44	1.254	A	0.9794
154.7	64.62	0.1658	A	0.9794
143.4	69.76	0.2775	A	0.9794
132	75.74	0.2696	A	0.9794
126.6	79.01	2.43	A	0.9794
108.3	92.37	0.0253	A	0.9794
80.98	123.5	0.1564	A	0.9794
79.09	126.4	0.3752	A	0.9794
69.68	143.5	0.0385	A	0.9794
57.78	173.1	0.0199	A	0.9794
46.76	213.9	0.1381	A	0.9794
25.31	395.1	0.0046	A	0.9794
15.02	665.6	0.0085	A	0.9794
10.21	979.8	0.0077	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