NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3114	3.212	13.1	A	0.9597
3104	3.222	1.9	A	0.9597
3104	3.222	2.78	B	0.9597
3096	3.23	4.56	A	0.9597
3096	3.23	57.2	B	0.9597
3092	3.234	13	B	0.9597
3079	3.248	64.2	A	0.9597
3079	3.248	31.6	B	0.9597
3077	3.25	9.69	A	0.9597
3076	3.251	7.2	B	0.9597
3071	3.257	45.4	A	0.9597
3070	3.257	13.1	B	0.9597
3066	3.261	5.74	A	0.9597
3066	3.261	42.9	B	0.9597
3058	3.27	0.0929	A	0.9597
3058	3.27	4.27	B	0.9597
3053	3.276	0.0077	A	0.9597
3053	3.276	0.0808	B	0.9597
3049	3.28	0.924	A	0.9597
3049	3.28	7.31	B	0.9597
1630	6.137	0.0368	A	0.9691
1627	6.145	2.08	B	0.9691
1611	6.209	0.0083	A	0.9691
1605	6.231	2.87	B	0.9691
1597	6.261	0.774	A	0.9691
1592	6.282	6.71	B	0.9691
1574	6.354	0.504	A	0.9691
1564	6.392	0.0087	B	0.9691
1564	6.393	0.0601	A	0.9691
1561	6.408	5.1	B	0.9691
1529	6.541	1.25	A	0.9691
1501	6.663	0.0109	B	0.9691
1497	6.679	36.6	A	0.9691
1475	6.78	4.11	B	0.9691
1472	6.794	4.29	A	0.9691
1457	6.865	0.0878	B	0.9691
1446	6.915	4.71	A	0.9691
1436	6.962	1.21	B	0.9691
1431	6.99	0.976	A	0.9691
1426	7.013	28.4	B	0.9691
1396	7.162	0.0018	A	0.9691
1393	7.179	0.0124	A	0.9691
1392	7.183	0.224	B	0.9691
1355	7.379	3.21	A	0.9691
1354	7.387	0.646	B	0.9691
1348	7.416	0.266	B	0.9691
1338	7.475	0.0008	A	0.9691
1333	7.501	7.17	B	0.9691
1317	7.595	0.292	A	0.9691
1305	7.661	0.236	B	0.9691
1293	7.732	3.64	B	0.9691
1291	7.744	0.0012	A	0.9691
1289	7.759	3.29	A	0.9691
1275	7.845	4.67	B	0.9691
1256	7.961	0.345	B	0.9691
1243	8.046	0.428	A	0.9691
1229	8.136	2.48	A	0.9691
1228	8.144	5.74	B	0.9691
1200	8.334	0.262	B	0.9691
1198	8.346	0.59	A	0.9691
1185	8.441	3.22	B	0.9691
1184	8.448	0.145	A	0.9691
1167	8.567	0.481	A	0.9691
1163	8.595	1.2	B	0.9691
1153	8.674	0.532	A	0.9691
1150	8.692	1.49	B	0.9691
1142	8.753	1.11	A	0.9691
1130	8.847	3.01	B	0.9691
1120	8.928	0.0916	A	0.9691
1110	9.008	0.465	B	0.9691
1082	9.246	0.982	A	0.9691
1067	9.371	4.64	A	0.9794
1061	9.426	3.76	B	0.9794
1024	9.765	1.22	B	0.9794
1024	9.77	3.31	A	0.9794
1002	9.98	0.469	B	0.9794
994.7	10.05	0.314	A	0.9794
976.2	10.24	0.0003	A	0.9794
971.9	10.29	0.173	A	0.9794
968.1	10.33	0.0114	B	0.9794
964.9	10.36	0.168	A	0.9794
960.6	10.41	0.121	B	0.9794
944.8	10.58	0.612	B	0.9794
941.6	10.62	0.0607	A	0.9794
938.4	10.66	8.65	B	0.9794
933.2	10.72	0.0106	A	0.9794
929.6	10.76	3.17	B	0.9794
910.8	10.98	1.13	B	0.9794
909.2	11	0.169	A	0.9794
894.5	11.18	14.7	B	0.9794
875	11.43	1.26	A	0.9794
869.2	11.5	42.2	B	0.9794
860	11.63	0.387	A	0.9794
852.6	11.73	4.21	B	0.9794
840.1	11.9	7.91	B	0.9794
840	11.9	0.953	A	0.9794
838.6	11.92	0.0113	A	0.9794
816.9	12.24	3.29	B	0.9794
784.5	12.75	2.09	B	0.9794
780.9	12.81	0.425	B	0.9794
779.1	12.83	4.48	A	0.9794
775.1	12.9	9.14	A	0.9794
765.8	13.06	56.1	B	0.9794
755.2	13.24	0.928	A	0.9794
750.4	13.33	46.5	B	0.9794
749.5	13.34	1.83	A	0.9794
748.7	13.36	19.9	B	0.9794
740.4	13.51	7.62	A	0.9794
720.9	13.87	0.526	B	0.9794
709.8	14.09	0.359	B	0.9794
703.9	14.21	0.0333	A	0.9794
688.2	14.53	5.76	A	0.9794
671.2	14.9	0.0007	A	0.9794
654.5	15.28	14.7	B	0.9794
639.5	15.64	0.0005	A	0.9794
628	15.92	3.58	B	0.9794
620.5	16.11	1.11	B	0.9794
604.2	16.55	3.75	A	0.9794
572.5	17.47	0.0318	B	0.9794
569.3	17.56	3.77	B	0.9794
566.5	17.65	1.15	A	0.9794
555.7	17.99	3.08	A	0.9794
550.5	18.16	14	B	0.9794
544.4	18.37	2.54	B	0.9794
532	18.8	0.406	A	0.9794
517.3	19.33	0.166	A	0.9794
494.3	20.23	0.0953	A	0.9794
486.7	20.55	0.846	B	0.9794
479.1	20.87	0.359	A	0.9794
470.5	21.25	15.1	B	0.9794
449	22.27	1.24	B	0.9794
447.1	22.37	0.0615	A	0.9794
415.7	24.06	0.633	B	0.9794
400.5	24.97	0.0415	B	0.9794
397.5	25.16	0.0058	A	0.9794
357.9	27.94	0.0342	A	0.9794
344.5	29.03	3.29	B	0.9794
321.3	31.12	0.0602	B	0.9794
316.3	31.62	0.0021	A	0.9794
301.3	33.19	0	A	0.9794
283.5	35.27	0.754	B	0.9794
252	39.69	0.0506	A	0.9794
232.1	43.08	0.108	A	0.9794
221.5	45.15	0.391	B	0.9794
216	46.3	0.136	B	0.9794
178	56.17	0.0707	A	0.9794
166.9	59.93	0.0853	B	0.9794
142.6	70.12	0.18	A	0.9794
141.5	70.65	0.868	B	0.9794
131.3	76.14	0.046	A	0.9794
74.97	133.4	0.0466	A	0.9794
74.03	135.1	0.384	B	0.9794
58.66	170.5	0.634	B	0.9794
56.15	178.1	0.137	A	0.9794
43.91	227.7	0.115	B	0.9794
19.42	515	0	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