NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3100	3.226	0.8276	A₁	0.9844
3099	3.227	81.77	B₂	0.9844
3093	3.233	16.26	A₁	0.9844
3093	3.233	3.237	B₂	0.9844
3072	3.255	32.21	A₁	0.9844
3069	3.258	11.43	B₂	0.9844
3069	3.259	223.4	A₁	0.9844
3065	3.263	33.67	A₁	0.9844
3063	3.265	369.9	A₁	0.9844
3062	3.265	12.31	B₂	0.9844
3051	3.277	63.9	B₂	0.9844
3044	3.286	89.46	B₂	0.9844
3040	3.289	4.496	A₁	0.9844
3040	3.289	105.2	B₂	0.9844
3036	3.293	4.083	A₁	0.9844
3030	3.301	1.617	B₂	0.9844
3029	3.301	3.655	A₁	0.9844
3025	3.306	9.651	A₁	0.9844
3024	3.307	43.18	B₂	0.9844
3021	3.31	1.056	B₂	0.9844
1565	6.391	0.868	B₂	0.978
1559	6.415	0.0453	B₂	0.978
1552	6.442	24.27	B₂	0.978
1552	6.444	35.75	A₁	0.978
1547	6.465	2.686	B₂	0.978
1525	6.558	75.55	A₁	0.978
1525	6.559	9.261	B₂	0.978
1523	6.566	29.81	B₂	0.978
1517	6.59	525.7	A₁	0.978
1506	6.642	660.9	A₁	0.978
1490	6.713	201.8	B₂	0.978
1488	6.72	101.5	A₁	0.978
1476	6.775	26.03	A₁	0.978
1464	6.831	7.965	B₂	0.978
1457	6.862	1.419	A₁	0.978
1443	6.931	6.309	A₁	0.978
1436	6.966	13.44	B₂	0.978
1430	6.994	98.73	A₁	0.978
1415	7.068	0.003	B₂	0.978
1412	7.084	0.0931	A₁	0.978
1388	7.206	82.83	A₁	0.978
1380	7.245	6.328	B₂	0.978
1374	7.279	1.911	A₁	0.978
1361	7.346	536.9	A₁	0.978
1350	7.41	1739	A₁	0.978
1348	7.418	3.536	B₂	0.978
1347	7.423	149.1	A₁	0.978
1342	7.451	237.8	A₁	0.978
1316	7.596	10.51	A₁	0.978
1313	7.618	47.88	B₂	0.978
1305	7.662	20.72	A₁	0.978
1302	7.681	16.95	B₂	0.978
1290	7.752	0.0679	B₂	0.978
1286	7.776	27.72	B₂	0.978
1266	7.898	90.92	A₁	0.978
1265	7.906	0.4459	B₂	0.978
1256	7.96	3.183	B₂	0.978
1249	8.008	2.605	A₁	0.978
1238	8.077	0.0165	B₂	0.978
1235	8.098	658.6	A₁	0.978
1217	8.214	15.92	A₁	0.978
1216	8.226	13.34	B₂	0.978
1212	8.248	5.72	B₂	0.978
1187	8.422	13.04	A₁	0.978
1184	8.443	0.1351	B₂	0.978
1174	8.517	12.45	A₁	0.978
1172	8.53	0.2429	B₂	0.978
1154	8.662	96.52	A₁	0.978
1151	8.691	69.68	A₁	0.978
1119	8.934	1.325	B₂	0.978
1104	9.057	23.62	B₂	0.978
1101	9.082	7.569	B₂	0.978
1092	9.16	5.457	A₁	0.978
1085	9.219	35.92	A₁	0.9908
1066	9.381	0.0048	B₂	0.9908
1031	9.701	0.0268	A₁	0.9908
1020	9.8	19.5	A₁	0.9908
1020	9.807	2.72	A₁	0.9908
990.2	10.1	41.71	B₂	0.9908
950.5	10.52	0.0301	B₂	0.9908
938.5	10.66	0	A₂	0.9908
928.1	10.77	0	A₂	0.9908
926.8	10.79	1.529	B₁	0.9908
925.7	10.8	0	A₂	0.9908
911.6	10.97	0.7753	B₂	0.9908
898	11.14	5.931	B₁	0.9908
897.7	11.14	1.059	B₂	0.9908
886.3	11.28	10.74	B₁	0.9908
862.9	11.59	0.5622	A₁	0.9908
855.3	11.69	0	A₂	0.9908
852.5	11.73	0	A₂	0.9908
838	11.93	15.72	B₁	0.9908
827.4	12.09	0	A₂	0.9908
825.9	12.11	112.9	B₁	0.9908
817	12.24	0	A₂	0.9908
814.1	12.28	48.08	A₁	0.9908
809.3	12.36	24.97	B₁	0.9908
802.5	12.46	0	A₂	0.9908
788.1	12.69	0	A₂	0.9908
779.1	12.84	0.0149	B₂	0.9908
776.1	12.89	2.364	B₁	0.9908
774.5	12.91	0	A₂	0.9908
773.1	12.94	0.8021	A₁	0.9908
762.9	13.11	4.329	A₁	0.9908
759.4	13.17	51.53	B₁	0.9908
747.5	13.38	0.8962	A₁	0.9908
742.1	13.48	0	A₂	0.9908
739.3	13.53	0	A₂	0.9908
720.4	13.88	15.15	B₁	0.9908
716.7	13.95	0	A₂	0.9908
711.4	14.06	50.14	B₁	0.9908
696.1	14.36	0	A₂	0.9908
693.8	14.41	0.0168	B₂	0.9908
692.6	14.44	0	A₂	0.9908
672.4	14.87	27.5	B₁	0.9908
658.9	15.18	0.004	B₂	0.9908
658.2	15.19	0	A₂	0.9908
651.3	15.35	0.002	A₁	0.9908
634.1	15.77	0.3793	A₁	0.9908
626.7	15.96	0.1062	B₂	0.9908
623.1	16.05	35.07	A₁	0.9908
594.2	16.83	0.9033	B₁	0.9908
581.3	17.2	27.57	A₁	0.9908
570	17.54	0.5668	B₂	0.9908
564.3	17.72	0	A₂	0.9908
552.7	18.09	0.1056	B₂	0.9908
549.6	18.19	0	A₂	0.9908
543.4	18.4	0	A₂	0.9908
531.6	18.81	0.5217	B₂	0.9908
509.1	19.64	5.396	A₁	0.9908
500.3	19.99	0	A₂	0.9908
499.4	20.02	0.6817	B₁	0.9908
462.2	21.64	5.787	B₁	0.9908
456.4	21.91	7.011	B₁	0.9908
445.2	22.46	0.3445	B₂	0.9908
441.3	22.66	0.7397	B₁	0.9908
422.7	23.66	24.58	A₁	0.9908
407.5	24.54	0.2635	B₁	0.9908
403	24.81	72.7	A₁	0.9908
392.8	25.46	0.0302	B₁	0.9908
389.6	25.67	0.0042	B₂	0.9908
343	29.16	0	A₂	0.9908
324.7	30.8	0.2062	B₁	0.9908
321.6	31.1	0.1536	B₂	0.9908
299.6	33.37	38.3	A₁	0.9908
293.5	34.08	0.7929	B₁	0.9908
276.4	36.17	0	A₂	0.9908
241.3	41.43	1.275	B₂	0.9908
221.8	45.09	0	A₂	0.9908
200.1	49.97	0.3809	B₁	0.9908
189.2	52.86	2.801	A₁	0.9908
158.9	62.94	0	A₂	0.9908
152.6	65.54	0.0032	B₁	0.9908
150.1	66.64	0.0366	B₂	0.9908
133.9	74.66	0	A₂	0.9908
111.2	89.94	0.0052	B₁	0.9908
78.11	128	0.1467	B₂	0.9908
70.32	142.2	0.6943	B₁	0.9908
47.52	210.4	0	A₂	0.9908
45.66	219	0.2281	B₁	0.9908
33.71	296.6	0	A₂	0.9908
8.035	1245	0.0841	B₁	0.9908

Vibrations

Note(s):

# bp86/4-31G guess=check geom=check freq

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "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
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "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