NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3144	3.18	15.7	A	0.9597
3144	3.181	17.83	A	0.9597
3143	3.181	14.01	A	0.9597
3113	3.213	63.55	A	0.9597
3109	3.216	42.73	A	0.9597
3105	3.221	6.165	A	0.9597
3098	3.228	7.72	A	0.9597
3098	3.228	0.4772	A	0.9597
3096	3.23	3.576	A	0.9597
3093	3.233	4.455	A	0.9597
3093	3.233	44.81	A	0.9597
3091	3.235	31.58	A	0.9597
3091	3.235	4.948	A	0.9597
3089	3.237	5.131	A	0.9597
3083	3.244	0.0716	A	0.9597
3073	3.254	16.48	A	0.9597
3073	3.254	38.08	A	0.9597
3073	3.254	33.17	A	0.9597
3073	3.255	59.46	A	0.9597
3063	3.265	18.24	A	0.9597
3059	3.269	1.866	A	0.9597
3059	3.269	1.832	A	0.9597
3059	3.269	0.8311	A	0.9597
3059	3.269	0.6004	A	0.9597
1616	6.189	0.0713	A	0.9691
1615	6.191	0.1967	A	0.9691
1615	6.191	0.9573	A	0.9691
1615	6.193	1.058	A	0.9691
1607	6.224	12	A	0.9691
1603	6.239	1.558	A	0.9691
1602	6.243	10.66	A	0.9691
1598	6.258	2.434	A	0.9691
1591	6.285	3.392	A	0.9691
1589	6.295	0.6692	A	0.9691
1584	6.315	3.003	A	0.9691
1581	6.324	1.295	A	0.9691
1578	6.339	0.7885	A	0.9691
1563	6.398	1.463	A	0.9691
1552	6.445	1.722	A	0.9691
1537	6.508	0.3065	A	0.9691
1529	6.539	25.31	A	0.9691
1524	6.561	6.598	A	0.9691
1509	6.625	4.744	A	0.9691
1497	6.681	13.49	A	0.9691
1487	6.724	13.05	A	0.9691
1486	6.73	5.473	A	0.9691
1474	6.783	8.642	A	0.9691
1472	6.792	1.062	A	0.9691
1468	6.813	5.91	A	0.9691
1458	6.858	5.256	A	0.9691
1456	6.867	0.7934	A	0.9691
1446	6.914	6.036	A	0.9691
1440	6.943	9.218	A	0.9691
1426	7.015	6.236	A	0.9691
1422	7.031	4.525	A	0.9691
1406	7.114	6.128	A	0.9691
1399	7.15	14.8	A	0.9691
1390	7.194	1.156	A	0.9691
1380	7.246	39.12	A	0.9691
1378	7.259	10.66	A	0.9691
1370	7.298	14.57	A	0.9691
1365	7.327	6.859	A	0.9691
1360	7.351	3.903	A	0.9691
1359	7.361	5.287	A	0.9691
1349	7.414	6.979	A	0.9691
1340	7.46	2.204	A	0.9691
1335	7.49	2.016	A	0.9691
1332	7.505	3.946	A	0.9691
1332	7.51	1.325	A	0.9691
1325	7.545	1.754	A	0.9691
1318	7.587	0.782	A	0.9691
1311	7.627	0.2125	A	0.9691
1303	7.676	3.196	A	0.9691
1299	7.699	2.318	A	0.9691
1290	7.752	1.476	A	0.9691
1282	7.8	0.3604	A	0.9691
1277	7.83	0.7391	A	0.9691
1273	7.858	0.0282	A	0.9691
1268	7.888	0.0871	A	0.9691
1257	7.958	3.176	A	0.9691
1255	7.97	1.329	A	0.9691
1252	7.986	1.268	A	0.9691
1245	8.031	1.292	A	0.9691
1234	8.107	0.2109	A	0.9691
1216	8.225	5.432	A	0.9691
1209	8.272	0.3656	A	0.9691
1201	8.328	0.9496	A	0.9691
1194	8.372	0.7725	A	0.9691
1181	8.466	2.188	A	0.9691
1175	8.514	2.646	A	0.9691
1173	8.525	3.153	A	0.9691
1169	8.554	0.4551	A	0.9691
1165	8.586	1.192	A	0.9691
1151	8.69	1.14	A	0.9691
1140	8.775	0.1431	A	0.9691
1135	8.811	0.3414	A	0.9691
1133	8.823	0.7714	A	0.9691
1114	8.979	1.773	A	0.9691
1103	9.069	0.0708	A	0.9691
1095	9.136	0.6343	A	0.9691
1086	9.211	3.173	A	0.9691
1076	9.293	10.56	A	0.9794
1074	9.307	4.688	A	0.9794
1068	9.361	1.126	A	0.9794
1063	9.405	1.269	A	0.9794
1059	9.442	0.4706	A	0.9794
1052	9.503	0.244	A	0.9794
1048	9.539	2.272	A	0.9794
1008	9.92	0.5344	A	0.9794
1006	9.939	3.269	A	0.9794
989.3	10.11	0.1918	A	0.9794
957.1	10.45	0.0008	A	0.9794
956.9	10.45	0.0063	A	0.9794
955.7	10.46	0.0037	A	0.9794
954.4	10.48	0.0024	A	0.9794
938.4	10.66	0.473	A	0.9794
929.2	10.76	0.1875	A	0.9794
922.6	10.84	0.0545	A	0.9794
915.5	10.92	2.807	A	0.9794
914.3	10.94	0.7172	A	0.9794
912.8	10.96	0.5021	A	0.9794
910.4	10.98	0.0784	A	0.9794
910.2	10.99	0.4345	A	0.9794
893.4	11.19	0.0202	A	0.9794
869.5	11.5	0.5539	A	0.9794
861.1	11.61	0.1911	A	0.9794
852	11.74	0.0575	A	0.9794
851.2	11.75	0.8991	A	0.9794
846.8	11.81	0.3916	A	0.9794
846.1	11.82	0.3062	A	0.9794
843.1	11.86	0.0145	A	0.9794
821.5	12.17	0.3296	A	0.9794
813.6	12.29	2.613	A	0.9794
807.8	12.38	0.4069	A	0.9794
804.9	12.42	3.637	A	0.9794
798.2	12.53	1.064	A	0.9794
795.1	12.58	62.84	A	0.9794
794.5	12.59	15.93	A	0.9794
789.3	12.67	26.56	A	0.9794
775	12.9	0.1309	A	0.9794
758.2	13.19	1.652	A	0.9794
754.8	13.25	11.76	A	0.9794
752.2	13.29	53.81	A	0.9794
751.3	13.31	19.46	A	0.9794
750.5	13.32	1.254	A	0.9794
748.6	13.36	40.01	A	0.9794
745	13.42	0.1565	A	0.9794
738	13.55	22.01	A	0.9794
731.6	13.67	0.3418	A	0.9794
723.3	13.82	2.308	A	0.9794
712.9	14.03	0.078	A	0.9794
707.2	14.14	0.0292	A	0.9794
700.7	14.27	2.711	A	0.9794
695.9	14.37	2.821	A	0.9794
692.8	14.43	1.424	A	0.9794
678.9	14.73	0.0684	A	0.9794
676.3	14.79	0.0769	A	0.9794
668.7	14.95	0.0789	A	0.9794
665.7	15.02	0.5691	A	0.9794
661.9	15.11	5.966	A	0.9794
656.3	15.24	0.0979	A	0.9794
653.8	15.3	12.64	A	0.9794
646.5	15.47	0.6865	A	0.9794
629.7	15.88	0.6542	A	0.9794
627.1	15.95	3.962	A	0.9794
622	16.08	4.996	A	0.9794
620.8	16.11	0.2745	A	0.9794
613.1	16.31	0.1805	A	0.9794
611.9	16.34	0.1526	A	0.9794
609	16.42	1.147	A	0.9794
597	16.75	1.454	A	0.9794
580.3	17.23	0.0143	A	0.9794
573.8	17.43	0.8545	A	0.9794
567.6	17.62	2.264	A	0.9794
560.6	17.84	3.075	A	0.9794
553.7	18.06	0.2709	A	0.9794
551	18.15	0.7439	A	0.9794
548	18.25	12.04	A	0.9794
532.7	18.77	0.2612	A	0.9794
529.9	18.87	0.5337	A	0.9794
521.7	19.17	1.65	A	0.9794
506.5	19.75	0.7203	A	0.9794
498.8	20.05	0.0924	A	0.9794
489.2	20.44	1.061	A	0.9794
487.8	20.5	0.4784	A	0.9794
469.3	21.31	0.3112	A	0.9794
464.5	21.53	0.0776	A	0.9794
463.2	21.59	0.76	A	0.9794
458.4	21.82	2.942	A	0.9794
450.1	22.22	1.128	A	0.9794
439.2	22.77	0.9471	A	0.9794
435.2	22.98	2.166	A	0.9794
422.5	23.67	0.16	A	0.9794
407.6	24.53	0.1262	A	0.9794
396.6	25.22	0.1024	A	0.9794
377.4	26.5	0.0564	A	0.9794
359.5	27.82	0.4197	A	0.9794
358.9	27.86	0.1679	A	0.9794
341.7	29.27	0.0123	A	0.9794
320.2	31.23	0.1279	A	0.9794
314.9	31.76	0.0159	A	0.9794
308.8	32.38	0.3981	A	0.9794
302	33.11	0.0289	A	0.9794
289.2	34.58	0.0486	A	0.9794
283.4	35.29	0.0463	A	0.9794
281.1	35.57	0.1533	A	0.9794
251.2	39.81	0.0072	A	0.9794
237.2	42.16	1.036	A	0.9794
231.5	43.19	0.2645	A	0.9794
215.1	46.49	0.056	A	0.9794
202.4	49.4	0.1481	A	0.9794
173.5	57.63	0.1995	A	0.9794
170.9	58.53	0.1121	A	0.9794
159	62.88	0.1118	A	0.9794
147.3	67.91	0.0617	A	0.9794
138.7	72.11	0.1193	A	0.9794
129.5	77.24	0.2706	A	0.9794
123.6	80.87	0.2037	A	0.9794
98.12	101.9	0.0365	A	0.9794
79.36	126	0.0936	A	0.9794
74.99	133.3	0.3655	A	0.9794
67.38	148.4	0.0461	A	0.9794
58.12	172	0.0064	A	0.9794
46.68	214.2	0.001	A	0.9794
43.29	231	0.6831	A	0.9794
25.12	398.2	0.0224	A	0.9794
9.013	1109	0.0017	A	0.9794
6.327	1581	0	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