NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3116	3.209	10.1	A'	0.9597
3104	3.222	34.7	A'	0.9597
3090	3.236	6.4	A'	0.9597
3089	3.237	33	A'	0.9597
3086	3.241	5.5	A'	0.9597
3077	3.25	39.7	A'	0.9597
3076	3.251	47.3	A'	0.9597
3069	3.258	5.31	A'	0.9597
3068	3.26	50.1	A'	0.9597
3066	3.261	21.9	A'	0.9597
3065	3.262	13.2	A'	0.9597
3061	3.267	21.6	A'	0.9597
3060	3.268	8.4	A'	0.9597
3055	3.273	9.83	A'	0.9597
3054	3.274	14.9	A'	0.9597
3051	3.278	4.17	A'	0.9597
3050	3.279	0.94	A'	0.9597
3049	3.28	1.36	A'	0.9597
3047	3.282	0.306	A'	0.9597
3045	3.284	9.12	A'	0.9597
1628	6.142	2.51	A'	0.9691
1624	6.156	1.82	A'	0.9691
1623	6.162	0.738	A'	0.9691
1620	6.173	1.15	A'	0.9691
1615	6.192	0.299	A'	0.9691
1611	6.207	3.92	A'	0.9691
1602	6.243	0.638	A'	0.9691
1592	6.281	3.38	A'	0.9691
1561	6.405	0.0867	A'	0.9691
1560	6.409	2.25	A'	0.9691
1526	6.554	11.2	A'	0.9691
1522	6.572	10.3	A'	0.9691
1509	6.629	5.2	A'	0.9691
1487	6.724	9.76	A'	0.9691
1470	6.803	7.67	A'	0.9691
1463	6.837	12.8	A'	0.9691
1446	6.916	0.757	A'	0.9691
1437	6.958	3.97	A'	0.9691
1437	6.961	15.1	A'	0.9691
1432	6.984	2.32	A'	0.9691
1428	7.005	7.97	A'	0.9691
1418	7.051	3.15	A'	0.9691
1385	7.221	1.91	A'	0.9691
1375	7.271	0.197	A'	0.9691
1362	7.34	0.0079	A'	0.9691
1358	7.365	2.42	A'	0.9691
1350	7.409	4.76	A'	0.9691
1341	7.456	2.42	A'	0.9691
1335	7.493	1.56	A'	0.9691
1321	7.571	2.32	A'	0.9691
1292	7.74	1.94	A'	0.9691
1290	7.753	2.03	A'	0.9691
1280	7.815	2.06	A'	0.9691
1273	7.856	0.0191	A'	0.9691
1258	7.95	0.0423	A'	0.9691
1248	8.015	2.63	A'	0.9691
1244	8.039	8.63	A'	0.9691
1225	8.165	1.97	A'	0.9691
1216	8.223	7.32	A'	0.9691
1211	8.26	4.12	A'	0.9691
1200	8.331	3.96	A'	0.9691
1196	8.358	2.08	A'	0.9691
1187	8.422	3.85	A'	0.9691
1174	8.515	0.43	A'	0.9691
1170	8.546	0.648	A'	0.9691
1161	8.615	0.422	A'	0.9691
1157	8.642	1.95	A'	0.9691
1148	8.714	0.545	A'	0.9691
1141	8.761	0.469	A'	0.9691
1123	8.905	1.3	A'	0.9691
1100	9.089	0.511	A'	0.9691
1086	9.205	0.157	A'	0.9794
1050	9.522	5.24	A'	0.9794
1046	9.557	1.7	A'	0.9794
1027	9.733	2.32	A'	0.9794
998	10.02	0.708	A'	0.9794
965.6	10.36	0.0899	A"	0.9794
965.2	10.36	0.0068	A"	0.9794
957.3	10.45	0.0175	A"	0.9794
952	10.5	0.002	A"	0.9794
944.2	10.59	0.0182	A"	0.9794
934	10.71	2.3	A'	0.9794
931.8	10.73	0.275	A"	0.9794
925.5	10.8	5.06	A"	0.9794
921.1	10.86	3.62	A"	0.9794
889	11.25	17.2	A"	0.9794
887.3	11.27	5	A'	0.9794
879.3	11.37	25.8	A"	0.9794
875.8	11.42	4.2	A'	0.9794
868.7	11.51	48.7	A"	0.9794
865.8	11.55	3.96	A'	0.9794
862.9	11.59	0.0034	A"	0.9794
859.9	11.63	0.217	A"	0.9794
839.9	11.91	5.59	A'	0.9794
836.2	11.96	3.27	A"	0.9794
817.1	12.24	9.8	A"	0.9794
811.9	12.32	21.5	A"	0.9794
805.9	12.41	8.47	A"	0.9794
804	12.44	1.78	A'	0.9794
795.7	12.57	17	A"	0.9794
779.8	12.82	0.0064	A"	0.9794
774.4	12.91	0.565	A"	0.9794
764.9	13.07	7.19	A"	0.9794
760.2	13.15	2.43	A'	0.9794
751.2	13.31	0.067	A'	0.9794
749.8	13.34	30.1	A"	0.9794
743.5	13.45	26.9	A"	0.9794
730.8	13.68	1.57	A'	0.9794
722.8	13.83	2.21	A"	0.9794
705.8	14.17	3.55	A'	0.9794
699.5	14.3	0.812	A"	0.9794
692.3	14.45	15.4	A'	0.9794
661.9	15.11	3.65	A"	0.9794
650.9	15.36	7.38	A'	0.9794
638.7	15.66	1.63	A'	0.9794
620.8	16.11	0.808	A"	0.9794
604.5	16.54	1.08	A'	0.9794
582.1	17.18	2.26	A"	0.9794
565.2	17.69	5.2	A'	0.9794
561.3	17.82	0.475	A"	0.9794
546.3	18.31	1.07	A'	0.9794
534.3	18.72	3.81	A"	0.9794
531.5	18.81	0.006	A"	0.9794
528.3	18.93	6.73	A'	0.9794
516.4	19.36	0	A"	0.9794
511.5	19.55	2.17	A'	0.9794
499.9	20.01	3.36	A'	0.9794
484.8	20.63	0.113	A"	0.9794
481.7	20.76	2.62	A'	0.9794
455.2	21.97	3.08	A'	0.9794
446.9	22.38	3.48	A'	0.9794
435.1	22.98	0.0794	A"	0.9794
432.8	23.11	9.31	A"	0.9794
404.4	24.73	0.0584	A'	0.9794
402.7	24.83	0.0097	A"	0.9794
394.6	25.34	0.285	A"	0.9794
361.6	27.66	2.32	A'	0.9794
332	30.12	0.529	A"	0.9794
323.2	30.94	0.0695	A"	0.9794
290.6	34.41	0.0966	A'	0.9794
279.2	35.81	0.76	A"	0.9794
264.2	37.85	0.251	A'	0.9794
253.4	39.47	0.002	A"	0.9794
212.5	47.06	3.11	A"	0.9794
191	52.35	0.0476	A"	0.9794
172.7	57.89	0.308	A'	0.9794
161.2	62.05	0.246	A"	0.9794
140.9	70.95	0.23	A'	0.9794
138.6	72.15	0.199	A"	0.9794
105.8	94.49	0.0241	A"	0.9794
97.1	103	0.0385	A"	0.9794
70.44	142	0.357	A"	0.9794
54.84	182.3	0.0468	A'	0.9794
42.02	238	0.0021	A"	0.9794
26.22	381.4	0.0026	A"	0.9794
20.6	485.5	0.0745	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