NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3144	3.181	10.89	A	0.9597
3143	3.182	16.49	A	0.9597
3115	3.21	66.4	A	0.9597
3111	3.214	30.31	A	0.9597
3111	3.215	10.48	A	0.9597
3110	3.216	19.81	A	0.9597
3109	3.216	58.45	A	0.9597
3104	3.221	6.816	A	0.9597
3098	3.228	16.02	A	0.9597
3096	3.23	3.827	A	0.9597
3095	3.231	1.336	A	0.9597
3094	3.232	1.742	A	0.9597
3092	3.234	24.67	A	0.9597
3090	3.236	0.6918	A	0.9597
3089	3.237	5.517	A	0.9597
3087	3.24	2.767	A	0.9597
3084	3.243	6.345	A	0.9597
3081	3.246	3.972	A	0.9597
3073	3.254	30.69	A	0.9597
3073	3.254	0.5336	A	0.9597
3073	3.254	99.59	A	0.9597
3063	3.265	15.67	A	0.9597
3063	3.265	27.99	A	0.9597
3059	3.269	1.974	A	0.9597
3059	3.269	0.4511	A	0.9597
3059	3.269	0.8082	A	0.9597
1615	6.19	0.0671	A	0.9691
1615	6.191	0.5771	A	0.9691
1615	6.192	1.758	A	0.9691
1610	6.213	1.398	A	0.9691
1604	6.236	18.03	A	0.9691
1603	6.239	4.774	A	0.9691
1602	6.244	7.215	A	0.9691
1601	6.244	19.77	A	0.9691
1599	6.253	3.875	A	0.9691
1591	6.284	2.441	A	0.9691
1590	6.29	0.6917	A	0.9691
1585	6.308	1.397	A	0.9691
1584	6.314	0.6794	A	0.9691
1579	6.332	0.478	A	0.9691
1568	6.377	1.787	A	0.9691
1556	6.425	0.5064	A	0.9691
1550	6.452	0.6194	A	0.9691
1542	6.484	1.122	A	0.9691
1532	6.529	8.862	A	0.9691
1525	6.557	9.766	A	0.9691
1504	6.648	1.617	A	0.9691
1499	6.673	10.94	A	0.9691
1492	6.701	3.283	A	0.9691
1487	6.726	2.249	A	0.9691
1482	6.747	2.807	A	0.9691
1478	6.766	4.997	A	0.9691
1472	6.795	10.51	A	0.9691
1461	6.843	1.78	A	0.9691
1455	6.872	18.07	A	0.9691
1453	6.883	46.65	A	0.9691
1450	6.897	2.048	A	0.9691
1442	6.936	6.386	A	0.9691
1424	7.025	2.614	A	0.9691
1416	7.06	42.59	A	0.9691
1412	7.081	12.16	A	0.9691
1399	7.148	12.46	A	0.9691
1391	7.191	6.081	A	0.9691
1383	7.229	4.154	A	0.9691
1377	7.263	14.67	A	0.9691
1376	7.267	9.379	A	0.9691
1366	7.32	7.99	A	0.9691
1363	7.335	3.789	A	0.9691
1356	7.376	5.457	A	0.9691
1350	7.408	1.329	A	0.9691
1349	7.415	1.54	A	0.9691
1341	7.459	5.632	A	0.9691
1337	7.482	2.656	A	0.9691
1333	7.501	2.522	A	0.9691
1332	7.509	0.0629	A	0.9691
1328	7.53	17.71	A	0.9691
1327	7.537	0.0282	A	0.9691
1318	7.586	2.077	A	0.9691
1313	7.614	0.5693	A	0.9691
1310	7.632	0.0994	A	0.9691
1301	7.684	1.187	A	0.9691
1297	7.712	2.419	A	0.9691
1290	7.752	0.1449	A	0.9691
1281	7.804	3.213	A	0.9691
1277	7.832	2.558	A	0.9691
1267	7.895	2.451	A	0.9691
1263	7.916	9.189	A	0.9691
1257	7.957	0.1907	A	0.9691
1255	7.966	3.047	A	0.9691
1252	7.985	2.855	A	0.9691
1247	8.022	1.979	A	0.9691
1242	8.054	0.9898	A	0.9691
1238	8.079	4.265	A	0.9691
1227	8.15	0.1056	A	0.9691
1215	8.228	0.4602	A	0.9691
1209	8.274	1.833	A	0.9691
1204	8.303	0.2809	A	0.9691
1191	8.397	0.3588	A	0.9691
1179	8.482	7.919	A	0.9691
1171	8.543	1.125	A	0.9691
1170	8.55	1.157	A	0.9691
1165	8.581	0.0736	A	0.9691
1165	8.584	0.1554	A	0.9691
1147	8.722	0.3393	A	0.9691
1142	8.755	1.141	A	0.9691
1134	8.816	0.0496	A	0.9691
1129	8.855	3.739	A	0.9691
1114	8.981	1.141	A	0.9691
1110	9.007	1.076	A	0.9691
1093	9.147	1.173	A	0.9691
1091	9.167	1.055	A	0.9691
1084	9.229	1.463	A	0.9691
1074	9.308	2.312	A	0.9794
1073	9.323	0.5162	A	0.9794
1069	9.352	3.216	A	0.9794
1065	9.394	6.608	A	0.9794
1056	9.467	0.4452	A	0.9794
1046	9.561	4.47	A	0.9794
1036	9.655	0.906	A	0.9794
1007	9.935	0.4203	A	0.9794
1006	9.936	1.139	A	0.9794
990	10.1	0.9687	A	0.9794
957.7	10.44	0.0096	A	0.9794
957.1	10.45	0.0038	A	0.9794
956	10.46	0.0042	A	0.9794
943.7	10.6	1.701	A	0.9794
941	10.63	0.2065	A	0.9794
938.7	10.65	0.4368	A	0.9794
923.1	10.83	0.103	A	0.9794
919.6	10.87	0.4731	A	0.9794
919.3	10.88	0.0079	A	0.9794
914.4	10.94	0.6287	A	0.9794
910.3	10.99	0.3537	A	0.9794
901.7	11.09	0.8944	A	0.9794
897.7	11.14	0.377	A	0.9794
889.5	11.24	0.5849	A	0.9794
877.2	11.4	1.394	A	0.9794
869.1	11.51	0.4845	A	0.9794
865.7	11.55	5.33	A	0.9794
862.4	11.59	0.1686	A	0.9794
850	11.77	0.1976	A	0.9794
845.1	11.83	0.1038	A	0.9794
844.1	11.85	0.0235	A	0.9794
824.2	12.13	6.813	A	0.9794
815.4	12.26	19.51	A	0.9794
815.1	12.27	1.819	A	0.9794
812.3	12.31	1.506	A	0.9794
802	12.47	5.061	A	0.9794
800.8	12.49	0.3075	A	0.9794
798.8	12.52	15.24	A	0.9794
793.3	12.61	70.1	A	0.9794
790.7	12.65	9.679	A	0.9794
787.8	12.69	4.798	A	0.9794
786.2	12.72	7.652	A	0.9794
770.1	12.98	1.688	A	0.9794
756.9	13.21	32.03	A	0.9794
755.8	13.23	11.49	A	0.9794
753.2	13.28	5.854	A	0.9794
752.2	13.29	42.35	A	0.9794
749.3	13.35	31.3	A	0.9794
746.6	13.39	21.99	A	0.9794
739.4	13.53	7.279	A	0.9794
732.5	13.65	0.5002	A	0.9794
729.5	13.71	1.949	A	0.9794
728.9	13.72	1.774	A	0.9794
722.8	13.84	0.5608	A	0.9794
715.2	13.98	2.485	A	0.9794
709.7	14.09	0.7593	A	0.9794
706.9	14.15	0.6249	A	0.9794
699.2	14.3	0.2328	A	0.9794
688.3	14.53	0.699	A	0.9794
686.9	14.56	4.865	A	0.9794
683.7	14.63	0.0668	A	0.9794
676.8	14.78	0.9081	A	0.9794
667.5	14.98	0.9043	A	0.9794
662.1	15.1	0.5723	A	0.9794
656.4	15.23	0.4213	A	0.9794
647.1	15.45	0.0086	A	0.9794
637.5	15.69	14.29	A	0.9794
632.8	15.8	0.202	A	0.9794
631.8	15.83	0.6224	A	0.9794
624.6	16.01	6.124	A	0.9794
616.9	16.21	3.221	A	0.9794
615.4	16.25	0.0087	A	0.9794
613.4	16.3	2.818	A	0.9794
608.3	16.44	0.8076	A	0.9794
603	16.58	0.3357	A	0.9794
599.3	16.69	1.148	A	0.9794
588.2	17	6.793	A	0.9794
579.9	17.25	0.6928	A	0.9794
572.8	17.46	0.385	A	0.9794
562.5	17.78	1.588	A	0.9794
560	17.86	8.25	A	0.9794
554	18.05	0.9861	A	0.9794
549.9	18.18	0.4477	A	0.9794
546.8	18.29	1.998	A	0.9794
541.1	18.48	0.0201	A	0.9794
531.8	18.81	0.0426	A	0.9794
529.2	18.9	0.7517	A	0.9794
511.3	19.56	2.741	A	0.9794
493.9	20.25	0.0732	A	0.9794
492.9	20.29	1.303	A	0.9794
487.4	20.51	0.2779	A	0.9794
480.5	20.81	0.1035	A	0.9794
477.3	20.95	2.158	A	0.9794
468.2	21.36	0.9051	A	0.9794
466.6	21.43	1.169	A	0.9794
458.5	21.81	3.494	A	0.9794
449.6	22.24	0.5025	A	0.9794
445.6	22.44	0.3223	A	0.9794
437.8	22.84	0.4427	A	0.9794
434.7	23.01	1.609	A	0.9794
415.6	24.06	0.8395	A	0.9794
399	25.06	0.1225	A	0.9794
395.5	25.28	0.3935	A	0.9794
373.6	26.77	0.4016	A	0.9794
371.3	26.93	0.4706	A	0.9794
363.2	27.53	0.0195	A	0.9794
361.9	27.63	0.3689	A	0.9794
332.7	30.06	0.6086	A	0.9794
327	30.58	0.2835	A	0.9794
323.8	30.89	0.5676	A	0.9794
313.1	31.94	0.0003	A	0.9794
306.4	32.64	0.0721	A	0.9794
298.3	33.52	0.0802	A	0.9794
297	33.67	0.0427	A	0.9794
285.5	35.03	0.011	A	0.9794
272.8	36.66	0.0862	A	0.9794
268.4	37.25	0.2113	A	0.9794
250.9	39.85	0.189	A	0.9794
243.6	41.05	0.5466	A	0.9794
222.4	44.96	0.1035	A	0.9794
190.1	52.61	0.0766	A	0.9794
177.5	56.33	0.0639	A	0.9794
174.1	57.44	0.0977	A	0.9794
162.2	61.66	0.2246	A	0.9794
148.1	67.51	0.1891	A	0.9794
139.3	71.78	0.236	A	0.9794
132.8	75.28	0.1739	A	0.9794
123.7	80.82	1.245	A	0.9794
114.8	87.09	0.3554	A	0.9794
87.34	114.5	0.4709	A	0.9794
84.36	118.5	0.1724	A	0.9794
73.75	135.6	0.1871	A	0.9794
68.76	145.4	0.0403	A	0.9794
66.24	151	0.0751	A	0.9794
48	208.3	0.2753	A	0.9794
39.63	252.3	0.0135	A	0.9794
22.03	453.8	0.0155	A	0.9794
17.9	558.7	0.0471	A	0.9794
10.02	998.5	0.0065	A	0.9794
5.644	1772	0.0006	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