NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3129	3.195	1.03	A'	0.9597
3127	3.198	1.09	A'	0.9597
3112	3.214	0.168	A'	0.9597
3109	3.217	0.124	A'	0.9597
3101	3.225	0.0606	A'	0.9597
3095	3.231	1.17	A'	0.9597
3093	3.233	0.352	A'	0.9597
3093	3.233	0.0205	A'	0.9597
3085	3.242	0.309	A'	0.9597
3085	3.242	0.0652	A'	0.9597
3084	3.243	0.258	A'	0.9597
3082	3.245	0.0671	A'	0.9597
3081	3.245	0.0193	A'	0.9597
3081	3.246	0.0539	A'	0.9597
3080	3.246	0.0532	A'	0.9597
3072	3.255	0.0963	A'	0.9597
1613	6.2	17.7	A'	0.9691
1600	6.248	38.6	A'	0.9691
1596	6.265	212	A'	0.9691
1586	6.305	500	A'	0.9691
1576	6.344	489	A'	0.9691
1565	6.388	49.2	A'	0.9691
1564	6.396	98.3	A'	0.9691
1556	6.425	14.1	A'	0.9691
1542	6.484	17.7	A'	0.9691
1530	6.536	0.154	A'	0.9691
1520	6.578	75.4	A'	0.9691
1514	6.606	44.3	A'	0.9691
1501	6.66	11.6	A'	0.9691
1498	6.677	41	A'	0.9691
1489	6.714	3.33	A'	0.9691
1466	6.819	2.03	A'	0.9691
1456	6.87	100	A'	0.9691
1447	6.912	138	A'	0.9691
1445	6.922	4.83	A'	0.9691
1438	6.954	44.3	A'	0.9691
1434	6.971	17.2	A'	0.9691
1426	7.013	15.7	A'	0.9691
1419	7.046	8.69	A'	0.9691
1407	7.107	20.3	A'	0.9691
1397	7.159	16.7	A'	0.9691
1388	7.203	18.1	A'	0.9691
1385	7.22	55.2	A'	0.9691
1375	7.27	55.9	A'	0.9691
1370	7.297	12	A'	0.9691
1357	7.372	12.8	A'	0.9691
1356	7.375	199	A'	0.9691
1345	7.436	89.4	A'	0.9691
1333	7.501	355	A'	0.9691
1322	7.562	74.8	A'	0.9691
1312	7.619	93	A'	0.9691
1302	7.678	23.2	A'	0.9691
1284	7.786	35.4	A'	0.9691
1267	7.892	245	A'	0.9691
1259	7.942	15	A'	0.9691
1245	8.03	35.1	A'	0.9691
1233	8.112	45.4	A'	0.9691
1226	8.158	1.75	A'	0.9691
1223	8.174	76.6	A'	0.9691
1219	8.205	7.11	A'	0.9691
1208	8.276	59.8	A'	0.9691
1197	8.352	3.68	A'	0.9691
1186	8.43	131	A'	0.9691
1172	8.535	0.678	A'	0.9691
1161	8.614	2.9	A'	0.9691
1152	8.677	8.27	A'	0.9691
1146	8.724	19.7	A'	0.9691
1143	8.748	70.7	A'	0.9691
1131	8.843	0.318	A'	0.9691
1107	9.035	9	A'	0.9691
1089	9.182	5.29	A'	0.9691
1073	9.323	12.9	A'	0.9794
1051	9.515	12.7	A'	0.9794
1026	9.744	46.8	A'	0.9794
1002	9.984	0.0399	A"	0.9794
999.2	10.01	7.67	A'	0.9794
996.2	10.04	0.0687	A"	0.9794
990	10.1	0.065	A"	0.9794
982.8	10.17	0.258	A"	0.9794
978.9	10.22	2.44	A"	0.9794
971	10.3	1.16	A"	0.9794
962.3	10.39	1.89	A"	0.9794
941.3	10.62	0.0028	A"	0.9794
937.5	10.67	34.4	A"	0.9794
927.8	10.78	6.17	A'	0.9794
917.6	10.9	0.117	A'	0.9794
874.8	11.43	1.26	A'	0.9794
872.2	11.46	47.5	A"	0.9794
861	11.61	6.71	A'	0.9794
855	11.7	62.6	A"	0.9794
847	11.81	5.75	A'	0.9794
842.2	11.87	31.4	A"	0.9794
838	11.93	0.707	A"	0.9794
821.5	12.17	11.8	A'	0.9794
809.4	12.35	0.0978	A"	0.9794
800.9	12.49	8.65	A"	0.9794
793	12.61	1.42	A"	0.9794
785.9	12.73	1.23	A'	0.9794
748.2	13.37	0.0304	A"	0.9794
745.5	13.41	6.28	A'	0.9794
742.4	13.47	0.432	A"	0.9794
727.8	13.74	9.31	A"	0.9794
722.6	13.84	1.19	A"	0.9794
720.4	13.88	0.766	A'	0.9794
701.2	14.26	3.24	A"	0.9794
696.5	14.36	4.68	A'	0.9794
681.8	14.67	6	A'	0.9794
674.4	14.83	0.121	A"	0.9794
660.6	15.14	0.425	A'	0.9794
657.6	15.21	0.497	A"	0.9794
648.8	15.41	6.89	A'	0.9794
621.8	16.08	13.7	A"	0.9794
616.7	16.21	19	A'	0.9794
602.4	16.6	2.15	A"	0.9794
593.9	16.84	0.0411	A"	0.9794
590.9	16.92	0.139	A'	0.9794
586	17.06	0.182	A"	0.9794
581.5	17.2	2.4	A"	0.9794
572.6	17.46	0.0467	A'	0.9794
559.5	17.87	0.0778	A"	0.9794
554.4	18.04	5.48	A'	0.9794
545.6	18.33	0.282	A"	0.9794
537	18.62	0.904	A'	0.9794
525.9	19.02	0.0527	A'	0.9794
510.1	19.61	1.37	A"	0.9794
502.9	19.89	2.45	A'	0.9794
495	20.2	1.04	A"	0.9794
488.1	20.49	2.53	A'	0.9794
462	21.65	0.0846	A'	0.9794
457.6	21.85	0.178	A"	0.9794
453.7	22.04	0.919	A"	0.9794
439.3	22.77	2.02	A'	0.9794
415.4	24.08	0.0775	A"	0.9794
414.8	24.11	3.34	A'	0.9794
402.1	24.87	7.71	A'	0.9794
368	27.18	1.73	A"	0.9794
361.7	27.64	0.0012	A'	0.9794
350.5	28.53	4.31	A"	0.9794
340.6	29.36	0.181	A"	0.9794
330.2	30.28	0.877	A"	0.9794
306.7	32.61	1.3	A'	0.9794
295.2	33.87	0.295	A'	0.9794
282.2	35.44	0.588	A"	0.9794
271.5	36.83	1.53	A'	0.9794
255.1	39.2	0.467	A"	0.9794
239	41.85	0.605	A"	0.9794
222.9	44.87	1.21	A'	0.9794
208.5	47.96	0.378	A"	0.9794
175.4	57.01	0.781	A"	0.9794
168.2	59.46	0.0992	A"	0.9794
157.5	63.5	0.0138	A"	0.9794
111	90.05	2.87	A"	0.9794
81.05	123.4	3.88	A"	0.9794
79.28	126.1	2.24	A"	0.9794
45.11	221.7	0.254	A"	0.9794
37.21	268.7	0.368	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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