NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3138	3.187	0.0003	A	0.9597
3137	3.188	35.9	B	0.9597
3137	3.188	33.9	B	0.9597
3136	3.188	0.004	A	0.9597
3136	3.189	0	A	0.9597
3135	3.189	5.25	B	0.9597
3118	3.207	0.0026	B	0.9597
3117	3.208	0.0002	A	0.9597
3117	3.208	0.0139	A	0.9597
3115	3.21	0.0377	B	0.9597
3115	3.211	0.0306	B	0.9597
3114	3.211	0	A	0.9597
3097	3.229	0	A	0.9597
3096	3.23	14.6	B	0.9597
3096	3.23	14.7	B	0.9597
3095	3.231	0.0003	A	0.9597
3095	3.231	0.0063	A	0.9597
3094	3.232	0.0098	B	0.9597
1593	6.276	0.0217	A	0.9691
1593	6.276	0.162	A	0.9691
1567	6.38	7.95	B	0.9691
1567	6.381	7.62	B	0.9691
1566	6.387	0	A	0.9691
1561	6.408	0.0003	B	0.9691
1559	6.415	0.0767	A	0.9691
1559	6.415	0.0236	A	0.9691
1549	6.454	0	A	0.9691
1528	6.547	0.0014	B	0.9691
1515	6.602	0.0066	A	0.9691
1515	6.603	0.0001	A	0.9691
1496	6.684	0.0049	B	0.9691
1495	6.687	0.0009	B	0.9691
1488	6.72	83.4	B	0.9691
1488	6.721	82.5	B	0.9691
1441	6.941	1.22e+3	B	0.9691
1440	6.945	1.24e+3	B	0.9691
1439	6.947	0.0001	A	0.9691
1439	6.95	0.0759	A	0.9691
1439	6.951	0.0006	A	0.9691
1424	7.022	0.488	A	0.9691
1424	7.022	0.0282	A	0.9691
1408	7.1	1.78	B	0.9691
1408	7.101	1.93	B	0.9691
1400	7.145	0	A	0.9691
1375	7.272	0.0059	B	0.9691
1374	7.278	0.0216	B	0.9691
1359	7.356	77.2	B	0.9691
1359	7.357	76.8	B	0.9691
1344	7.438	0.0439	A	0.9691
1344	7.438	0.181	A	0.9691
1344	7.443	0.005	A	0.9691
1341	7.457	0.0002	A	0.9691
1321	7.57	305	B	0.9691
1321	7.571	306	B	0.9691
1307	7.651	0.0192	B	0.9691
1300	7.693	0	A	0.9691
1289	7.76	0.0339	A	0.9691
1289	7.76	0.0005	A	0.9691
1266	7.896	598	B	0.9691
1266	7.897	621	B	0.9691
1266	7.902	55.1	B	0.9691
1257	7.955	0.178	A	0.9691
1257	7.955	0.0046	A	0.9691
1222	8.185	0	A	0.9691
1215	8.23	0.0016	A	0.9691
1215	8.232	0	A	0.9691
1212	8.248	0.0578	B	0.9691
1166	8.575	0	A	0.9691
1165	8.584	20.5	B	0.9691
1165	8.585	22.9	B	0.9691
1147	8.719	0	A	0.9691
1137	8.795	1.07e+3	B	0.9691
1136	8.802	1.04e+3	B	0.9691
1116	8.963	543	B	0.9691
1116	8.964	559	B	0.9691
1101	9.084	0.0169	B	0.9691
1100	9.094	0	A	0.9691
1099	9.095	0.0008	A	0.9691
1082	9.239	0.0247	A	0.9794
1082	9.239	0.0003	A	0.9794
1001	9.991	0.0039	B	0.9794
993.4	10.07	0.0134	A	0.9794
990.5	10.1	0.176	B	0.9794
990.5	10.1	0.0095	B	0.9794
984.3	10.16	0	A	0.9794
984	10.16	0	A	0.9794
982.8	10.17	0	A	0.9794
980.8	10.2	24.5	B	0.9794
979.8	10.21	0.0421	B	0.9794
970.5	10.3	8.94e+3	B	0.9794
969.3	10.32	9.04e+3	B	0.9794
933.6	10.71	0.0015	B	0.9794
919.5	10.87	27.1	B	0.9794
913.2	10.95	0.0001	A	0.9794
912.6	10.96	0.0003	A	0.9794
900.9	11.1	3.16	B	0.9794
899.3	11.12	3.07	B	0.9794
894.7	11.18	0	A	0.9794
871.4	11.48	0.0084	A	0.9794
871.3	11.48	0.0001	A	0.9794
826.7	12.1	0.003	A	0.9794
826.7	12.1	0.0003	A	0.9794
821.2	12.18	0.0399	B	0.9794
807.2	12.39	0	A	0.9794
806.8	12.39	0.0002	A	0.9794
794.2	12.59	1.11e+3	B	0.9794
794	12.59	1.12e+3	B	0.9794
791	12.64	42.8	B	0.9794
791	12.64	33.7	B	0.9794
781.3	12.8	219	A	0.9794
771.2	12.97	0.0001	A	0.9794
717.7	13.93	0.0004	B	0.9794
717.3	13.94	0.0011	B	0.9794
716.3	13.96	16.1	A	0.9794
712.6	14.03	0	A	0.9794
702	14.25	0.0002	A	0.9794
701	14.27	0	A	0.9794
697	14.35	0.0705	B	0.9794
663.7	15.07	0	A	0.9794
654.2	15.29	0.0787	B	0.9794
651.6	15.35	788	B	0.9794
651.2	15.36	801	B	0.9794
632.2	15.82	0	A	0.9794
631.8	15.83	0	A	0.9794
617.9	16.18	4.98	B	0.9794
617.9	16.18	5.06	B	0.9794
605	16.53	0.0145	A	0.9794
604.9	16.53	0.0064	A	0.9794
604.9	16.53	0	A	0.9794
570.7	17.52	2.26	B	0.9794
543.8	18.39	29.6	B	0.9794
543.6	18.4	34.7	B	0.9794
536.7	18.63	0.0003	A	0.9794
535.9	18.66	0.0002	A	0.9794
529.5	18.88	4.45	B	0.9794
529.1	18.9	5.82	B	0.9794
502	19.92	0.008	A	0.9794
500.2	19.99	3.39	A	0.9794
498.1	20.08	0.05	A	0.9794
498	20.08	0.022	A	0.9794
483	20.7	3.64e+3	B	0.9794
480.8	20.8	3.72e+3	B	0.9794
462.1	21.64	867	B	0.9794
452.4	22.1	885	B	0.9794
436.1	22.93	0	A	0.9794
435	22.99	0	A	0.9794
433.1	23.09	0.088	B	0.9794
390.2	25.63	0.127	B	0.9794
376.2	26.58	11.6	B	0.9794
376	26.6	11.6	B	0.9794
349.2	28.64	0.0231	B	0.9794
348.5	28.7	2.89	B	0.9794
345.7	28.93	0	A	0.9794
341.1	29.32	0.0196	A	0.9794
340.8	29.34	0.0002	A	0.9794
288	34.73	0.0004	A	0.9794
287.9	34.73	0.0012	A	0.9794
274.2	36.47	4.19	A	0.9794
272	36.77	0.129	A	0.9794
271.4	36.84	0.0002	A	0.9794
201.5	49.63	24.1	B	0.9794
201	49.74	28.3	B	0.9794
166.5	60.05	2.56e+3	B	0.9794
161.8	61.82	0	A	0.9794
161.7	61.84	2.73e+3	B	0.9794
115.3	86.71	40.7	B	0.9794
113.2	88.33	36.5	B	0.9794
107.3	93.24	0.001	A	0.9794
105.6	94.69	0.0002	A	0.9794
100	99.97	14.6	B	0.9794
84.86	117.8	8.01	A	0.9794
12.34	810.1	15.7	B	0.9794
11.84	844.9	0	A	0.9794
4.534	2206	0.0001	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