NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3157	3.168	0.8335	A	0.9597
3152	3.173	6.427	A	0.9597
3143	3.181	5.394	A	0.9597
3139	3.186	5.854	A	0.9597
3130	3.195	16.44	A	0.9597
3130	3.195	8.304	A	0.9597
3124	3.201	0.3499	A	0.9597
3118	3.207	0.0138	A	0.9597
3116	3.21	3.196	A	0.9597
3115	3.21	7.594	A	0.9597
3111	3.214	1.68	A	0.9597
3111	3.214	2.246	A	0.9597
3107	3.218	1.255	A	0.9597
3102	3.224	7.05	A	0.9597
3100	3.225	0.2607	A	0.9597
3099	3.227	0.3719	A	0.9597
3096	3.23	1.366	A	0.9597
3093	3.233	0.7557	A	0.9597
3093	3.233	0.5888	A	0.9597
3089	3.237	0.0171	A	0.9597
3088	3.238	0.043	A	0.9597
3084	3.243	0.2805	A	0.9597
1611	6.207	30.61	A	0.9691
1606	6.225	77.44	A	0.9691
1603	6.24	217.5	A	0.9691
1595	6.27	1294	A	0.9691
1586	6.304	158.8	A	0.9691
1578	6.336	285.6	A	0.9691
1572	6.361	229.8	A	0.9691
1564	6.396	129.1	A	0.9691
1552	6.442	202.2	A	0.9691
1546	6.469	77.22	A	0.9691
1531	6.531	211	A	0.9691
1525	6.556	19.46	A	0.9691
1516	6.598	5.206	A	0.9691
1502	6.659	6.048	A	0.9691
1497	6.678	23.62	A	0.9691
1490	6.71	143.6	A	0.9691
1481	6.754	187.8	A	0.9691
1462	6.841	187.3	A	0.9691
1460	6.851	19.54	A	0.9691
1453	6.883	119.1	A	0.9691
1448	6.907	88.89	A	0.9691
1443	6.928	45.93	A	0.9691
1440	6.943	84.33	A	0.9691
1432	6.984	26.28	A	0.9691
1419	7.045	81.97	A	0.9691
1410	7.09	43.16	A	0.9691
1397	7.16	147.7	A	0.9691
1384	7.226	52.18	A	0.9691
1371	7.293	64.88	A	0.9691
1365	7.326	35.88	A	0.9691
1360	7.355	294.7	A	0.9691
1358	7.362	10.97	A	0.9691
1344	7.439	55.58	A	0.9691
1339	7.469	22.45	A	0.9691
1328	7.528	605.2	A	0.9691
1326	7.544	77.15	A	0.9691
1318	7.589	62.37	A	0.9691
1312	7.623	186.5	A	0.9691
1306	7.654	405.7	A	0.9691
1294	7.73	15.98	A	0.9691
1290	7.752	23.54	A	0.9691
1273	7.855	134.8	A	0.9691
1263	7.919	137.7	A	0.9691
1257	7.958	212	A	0.9691
1249	8.003	360.3	A	0.9691
1247	8.017	155.5	A	0.9691
1241	8.055	362.9	A	0.9691
1233	8.112	86.53	A	0.9691
1215	8.229	135.4	A	0.9691
1214	8.234	12.55	A	0.9691
1198	8.346	88.86	A	0.9691
1182	8.46	4.38	A	0.9691
1180	8.472	33.34	A	0.9691
1172	8.535	100.1	A	0.9691
1166	8.579	21.62	A	0.9691
1146	8.724	8.928	A	0.9691
1133	8.824	5.484	A	0.9691
1118	8.942	3.288	A	0.9691
1104	9.055	115.5	A	0.9691
1103	9.067	23.53	A	0.9691
1097	9.112	39.71	A	0.9691
1076	9.295	67.26	A	0.9794
1065	9.389	10.47	A	0.9794
1060	9.435	2.949	A	0.9794
1053	9.496	11.77	A	0.9794
1050	9.521	43	A	0.9794
1029	9.716	44.98	A	0.9794
1002	9.978	0.2662	A	0.9794
998.7	10.01	0.4941	A	0.9794
993.4	10.07	37.9	A	0.9794
990.6	10.1	18.85	A	0.9794
989.8	10.1	22.01	A	0.9794
986.9	10.13	0.4955	A	0.9794
985.2	10.15	14.68	A	0.9794
982.2	10.18	42.32	A	0.9794
979.3	10.21	0.6103	A	0.9794
960.7	10.41	0.1367	A	0.9794
952.6	10.5	0.6593	A	0.9794
942.2	10.61	0.236	A	0.9794
939.7	10.64	0.0424	A	0.9794
919.7	10.87	0.1529	A	0.9794
906.5	11.03	0.1997	A	0.9794
903.9	11.06	19.17	A	0.9794
866.6	11.54	2.319	A	0.9794
863.8	11.58	0.6493	A	0.9794
858.3	11.65	0.2559	A	0.9794
846.7	11.81	10.19	A	0.9794
845.3	11.83	21.75	A	0.9794
842.2	11.87	13.72	A	0.9794
840.6	11.9	49.19	A	0.9794
810.9	12.33	0.1485	A	0.9794
803.5	12.45	7.74	A	0.9794
790.7	12.65	49.7	A	0.9794
781.4	12.8	24.83	A	0.9794
769.6	12.99	44.21	A	0.9794
768.8	13.01	12.51	A	0.9794
764.7	13.08	14.83	A	0.9794
764.1	13.09	41.09	A	0.9794
748.7	13.36	48.56	A	0.9794
737.8	13.55	53.46	A	0.9794
734.6	13.61	12.89	A	0.9794
721.1	13.87	3.883	A	0.9794
713.5	14.01	0.8394	A	0.9794
708.7	14.11	8.571	A	0.9794
702	14.25	11.81	A	0.9794
699.1	14.3	56.29	A	0.9794
695.6	14.38	39.53	A	0.9794
687.9	14.54	0.8968	A	0.9794
678.3	14.74	9.754	A	0.9794
673.6	14.85	0.1919	A	0.9794
660.5	15.14	3.032	A	0.9794
627.5	15.94	5.869	A	0.9794
626.4	15.96	52.5	A	0.9794
620.4	16.12	2.059	A	0.9794
609.3	16.41	24.15	A	0.9794
607.5	16.46	18.34	A	0.9794
604.4	16.55	2.093	A	0.9794
598.9	16.7	13.54	A	0.9794
593	16.86	17.59	A	0.9794
578.7	17.28	0.0706	A	0.9794
551	18.15	3.839	A	0.9794
545.8	18.32	4.398	A	0.9794
535.7	18.67	0.2214	A	0.9794
521.9	19.16	5.274	A	0.9794
507.1	19.72	0.4941	A	0.9794
494.2	20.24	0.5004	A	0.9794
493.5	20.26	4.207	A	0.9794
467	21.41	1.086	A	0.9794
463.6	21.57	2.464	A	0.9794
459	21.79	5.742	A	0.9794
444.9	22.48	2.777	A	0.9794
438.9	22.78	15.24	A	0.9794
434.9	22.99	1.093	A	0.9794
428.2	23.35	3.133	A	0.9794
418.6	23.89	3.373	A	0.9794
410.8	24.34	0.4822	A	0.9794
398.6	25.08	3.849	A	0.9794
394.9	25.33	11.19	A	0.9794
384.6	26	15.5	A	0.9794
367.7	27.2	1.614	A	0.9794
330.6	30.25	0.031	A	0.9794
312.8	31.97	0.2389	A	0.9794
305	32.79	4.605	A	0.9794
293.4	34.08	0.0395	A	0.9794
279.7	35.75	0.2224	A	0.9794
276.4	36.18	2.405	A	0.9794
258.5	38.69	5.524	A	0.9794
253	39.53	0.1661	A	0.9794
216.7	46.15	1.389	A	0.9794
190	52.64	3.434	A	0.9794
174.4	57.35	3.809	A	0.9794
164.6	60.77	0.1993	A	0.9794
137.6	72.68	0.1778	A	0.9794
132.2	75.67	0.6541	A	0.9794
119.4	83.73	2.736	A	0.9794
107.3	93.2	1.76	A	0.9794
76.54	130.6	0.1123	A	0.9794
73.4	136.2	1.341	A	0.9794
66.44	150.5	0.1616	A	0.9794
58.8	170.1	0.1017	A	0.9794
39.2	255.1	0.0993	A	0.9794
23.65	422.8	0.0681	A	0.9794
14.58	685.7	0.169	A	0.9794
9.27	1079	0.0936	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