NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3122	3.203	0.0407	A₁	0.9597
3121	3.204	11.92	B₂	0.9597
3120	3.205	1.427	B₁	0.9597
3119	3.206	0	A₂	0.9597
3104	3.221	0.0098	A₁	0.9597
3104	3.221	6.623	B₁	0.9597
3103	3.223	0.0001	A₁	0.9597
3102	3.224	0.0077	B₂	0.9597
3099	3.227	3.728	B₁	0.9597
3098	3.228	0	A₂	0.9597
3095	3.231	1.321	B₂	0.9597
3095	3.231	0	A₂	0.9597
3089	3.238	0.0332	A₁	0.9597
3088	3.238	1.366	B₂	0.9597
3082	3.245	0.0121	A₁	0.9597
3082	3.245	7.395	B₁	0.9597
3080	3.247	0	A₂	0.9597
3080	3.247	0.6281	B₂	0.9597
3071	3.256	0.0016	A₁	0.9597
3071	3.256	1.669	B₁	0.9597
3069	3.258	1.411	B₂	0.9597
3069	3.258	0	A₂	0.9597
1595	6.27	34.23	B₂	0.9691
1591	6.284	0.1545	A₁	0.9691
1587	6.301	0	A₂	0.9691
1580	6.33	82.97	B₂	0.9691
1572	6.36	0	A₂	0.9691
1564	6.393	56.33	B₁	0.9691
1551	6.447	0.3633	A₁	0.9691
1545	6.472	539.8	B₁	0.9691
1541	6.489	0.4678	B₂	0.9691
1536	6.51	0	A₂	0.9691
1527	6.547	0.4432	A₁	0.9691
1521	6.574	85.54	B₁	0.9691
1521	6.574	9.135	B₂	0.9691
1513	6.608	0	A₂	0.9691
1501	6.661	0.0669	A₁	0.9691
1487	6.724	0	A₂	0.9691
1485	6.735	54.6	B₁	0.9691
1464	6.832	0.6558	A₁	0.9691
1462	6.841	444	B₁	0.9691
1453	6.882	8.432	B₂	0.9691
1435	6.97	0	A₂	0.9691
1433	6.976	46.37	B₁	0.9691
1420	7.04	0.3241	A₁	0.9691
1404	7.122	40.7	B₂	0.9691
1402	7.133	0.9375	A₁	0.9691
1402	7.133	678.9	B₁	0.9691
1369	7.303	1350	B₁	0.9691
1365	7.324	2.812	A₁	0.9691
1363	7.335	0	A₂	0.9691
1361	7.346	654.6	B₁	0.9691
1351	7.401	0.3371	A₁	0.9691
1350	7.41	26	B₂	0.9691
1323	7.56	0	A₂	0.9691
1319	7.579	155.1	B₁	0.9691
1311	7.626	0.8491	A₁	0.9691
1311	7.63	0	A₂	0.9691
1307	7.651	0.8809	B₂	0.9691
1280	7.815	0	A₂	0.9691
1275	7.84	158.1	B₁	0.9691
1275	7.844	35.78	B₂	0.9691
1271	7.867	0	A₂	0.9691
1269	7.881	0.9324	A₁	0.9691
1257	7.957	0.0004	A₁	0.9691
1255	7.968	4.083	B₂	0.9691
1250	8.003	66.28	B₁	0.9691
1226	8.157	106.2	B₂	0.9691
1220	8.199	0	A₂	0.9691
1206	8.289	0	A₂	0.9691
1202	8.317	80.01	B₁	0.9691
1194	8.374	1.349	A₁	0.9691
1189	8.41	10.89	B₂	0.9691
1183	8.453	808.7	B₁	0.9691
1182	8.457	0	A₂	0.9691
1168	8.559	0.0085	A₁	0.9691
1168	8.562	0.1264	B₁	0.9691
1122	8.911	0.0768	B₂	0.9691
1116	8.964	0	A₂	0.9691
1114	8.974	1.139	B₂	0.9691
1109	9.019	0.0341	A₁	0.9691
1089	9.184	13.96	B₁	0.9691
1078	9.281	0	A₂	0.9794
1037	9.644	0.0009	A₁	0.9794
1035	9.658	21.42	B₁	0.9794
1035	9.658	0.0415	A₁	0.9794
1006	9.942	0	B₂	0.9794
1006	9.942	0	A₂	0.9794
991.5	10.09	7.303	B₂	0.9794
974.2	10.27	0.0134	B₂	0.9794
972.7	10.28	5.375	A₁	0.9794
971.8	10.29	0.0237	B₁	0.9794
971.4	10.29	4.252	A₁	0.9794
937.3	10.67	1.681	B₂	0.9794
930	10.75	0	A₂	0.9794
928.8	10.77	0.0003	B₂	0.9794
922.1	10.85	0.0328	B₁	0.9794
919.6	10.87	84.11	A₁	0.9794
905.4	11.05	0	A₂	0.9794
905.1	11.05	0.2487	B₂	0.9794
899.4	11.12	0	A₂	0.9794
899.4	11.12	1.079	B₁	0.9794
885.5	11.29	0.8299	B₁	0.9794
884	11.31	0.0322	B₂	0.9794
877.7	11.39	0	A₂	0.9794
862	11.6	0.5933	A₁	0.9794
860.1	11.63	0.0648	B₁	0.9794
854.6	11.7	0.0295	B₂	0.9794
851.2	11.75	0	A₂	0.9794
848.6	11.78	0.2613	A₁	0.9794
823.4	12.14	0.0243	B₂	0.9794
807.6	12.38	0	A₂	0.9794
799	12.52	47.04	A₁	0.9794
783	12.77	42.73	B₁	0.9794
768.8	13.01	0.0033	A₁	0.9794
758.8	13.18	11.28	B₁	0.9794
756.7	13.22	0.3639	A₁	0.9794
756.5	13.22	0.3039	B₂	0.9794
756.4	13.22	87	A₁	0.9794
756.3	13.22	0.1706	B₁	0.9794
740.9	13.5	0	A₂	0.9794
740.5	13.5	0.1363	B₂	0.9794
739.4	13.52	1.867	B₂	0.9794
729.6	13.71	0	A₂	0.9794
710.4	14.08	0.0828	B₂	0.9794
702.7	14.23	22.22	A₁	0.9794
699.8	14.29	0	A₂	0.9794
669.4	14.94	0	A₂	0.9794
668.8	14.95	0.0007	B₂	0.9794
644.8	15.51	0	A₁	0.9794
643.8	15.53	1.959	B₂	0.9794
621.5	16.09	15.48	B₁	0.9794
618.6	16.17	0	A₂	0.9794
612.9	16.32	0.0049	A₁	0.9794
607.1	16.47	9.33	B₁	0.9794
603.6	16.57	55.74	B₁	0.9794
559.8	17.86	0.0028	B₂	0.9794
540.6	18.5	0	A₂	0.9794
536.1	18.65	0	A₂	0.9794
531.6	18.81	0.0722	B₂	0.9794
513.2	19.49	0.0016	B₂	0.9794
511.9	19.54	62.61	B₁	0.9794
500.6	19.98	0.0916	A₁	0.9794
498.4	20.06	2.691	B₂	0.9794
496.4	20.15	0.0431	A₁	0.9794
495.4	20.19	0	A₂	0.9794
452.2	22.11	0.0036	B₁	0.9794
449.5	22.25	17.44	A₁	0.9794
432.2	23.14	10.27	A₁	0.9794
430.6	23.22	0	A₂	0.9794
427.4	23.4	0.1335	B₁	0.9794
410	24.39	0.0306	A₁	0.9794
407.8	24.52	0.0379	B₁	0.9794
405.3	24.68	5.693	A₁	0.9794
397.3	25.17	2.916	B₁	0.9794
383	26.11	0.3078	B₂	0.9794
382.7	26.13	0	A₂	0.9794
352.4	28.37	0.0072	B₂	0.9794
333.5	29.99	0.1812	A₁	0.9794
304.1	32.88	0	A₂	0.9794
301.9	33.12	0.4772	B₁	0.9794
277.6	36.02	0.0133	B₂	0.9794
270.7	36.94	8.837	B₁	0.9794
253.9	39.39	0	A₂	0.9794
216.6	46.17	0.0671	B₂	0.9794
204.2	48.97	4.154	A₁	0.9794
180.2	55.49	0.0112	B₁	0.9794
169	59.17	0.0084	A₁	0.9794
167.6	59.66	0	A₂	0.9794
145	68.99	0.0248	B₂	0.9794
129.6	77.15	0	A₂	0.9794
117.8	84.91	0.369	A₁	0.9794
115.6	86.48	0	A₂	0.9794
102.8	97.3	0.0063	B₁	0.9794
63.22	158.2	0.995	B₂	0.9794
50.38	198.5	1.577	A₁	0.9794
39.45	253.5	0.0099	B₁	0.9794
37.37	267.6	0.0136	B₂	0.9794
27.86	359	0	A₂	0.9794
6.331	1580	0.8445	A₁	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