NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3132	3.193	0.0183	A₁	0.9597
3132	3.193	0.3268	B₂	0.9597
3115	3.211	0.9064	B₂	0.9597
3115	3.211	0.1895	A₁	0.9597
3110	3.215	6.583	A₁	0.9597
3104	3.221	3.641	B₂	0.9597
3104	3.221	3.569	A₁	0.9597
3089	3.237	2.386	B₂	0.9597
3089	3.237	4.939	A₁	0.9597
3089	3.237	0.1832	A₁	0.9597
3087	3.24	0.0259	B₂	0.9597
3086	3.24	0.1292	B₂	0.9597
3084	3.242	0.6647	A₁	0.9597
1600	6.25	95.64	A₁	0.9691
1582	6.322	201.3	A₁	0.9691
1548	6.462	22.58	B₂	0.9691
1541	6.489	25.6	B₂	0.9691
1535	6.513	0.0364	A₁	0.9691
1522	6.569	135.9	A₁	0.9691
1519	6.581	44.87	B₂	0.9691
1500	6.667	1.982	A₁	0.9691
1489	6.715	21.86	B₂	0.9691
1458	6.858	31.47	A₁	0.9691
1449	6.9	14.7	B₂	0.9691
1442	6.936	15.72	B₂	0.9691
1425	7.018	18.88	B₂	0.9691
1418	7.054	18.27	A₁	0.9691
1403	7.126	0.1348	B₂	0.9691
1396	7.164	39.69	A₁	0.9691
1381	7.239	88.73	A₁	0.9691
1365	7.327	6.277	B₂	0.9691
1349	7.412	75.3	A₁	0.9691
1346	7.43	186.2	B₂	0.9691
1323	7.557	0.3251	A₁	0.9691
1278	7.825	100.2	B₂	0.9691
1259	7.943	3.546	A₁	0.9691
1243	8.043	170	A₁	0.9691
1228	8.141	26.2	B₂	0.9691
1213	8.246	0.1499	B₂	0.9691
1212	8.253	0.2807	A₁	0.9691
1199	8.34	38.5	B₂	0.9691
1191	8.398	0.0406	B₂	0.9691
1166	8.579	12.76	B₂	0.9691
1155	8.654	0.2036	A₁	0.9691
1132	8.838	0.0038	B₂	0.9691
1128	8.862	14.91	A₁	0.9691
1110	9.009	5.89	B₂	0.9691
1098	9.107	15.64	A₁	0.9691
1082	9.242	12.07	A₁	0.9794
1061	9.429	0.0779	B₂	0.9794
1011	9.893	0.0202	B₁	0.9794
1010	9.9	0.0624	B₁	0.9794
1002	9.984	0	A₂	0.9794
995.9	10.04	46.04	B₂	0.9794
988	10.12	0	A₂	0.9794
976.1	10.25	3.39	B₁	0.9794
959.8	10.42	0.2476	B₁	0.9794
954.9	10.47	0	A₂	0.9794
937.7	10.66	2.056	A₁	0.9794
934.1	10.71	0	A₂	0.9794
867.7	11.53	13.26	B₂	0.9794
851.1	11.75	47.36	B₁	0.9794
835.3	11.97	0	A₂	0.9794
824.7	12.12	0.0072	A₁	0.9794
822.5	12.16	62.75	B₁	0.9794
795.5	12.57	14.66	B₁	0.9794
794.8	12.58	10.42	A₁	0.9794
789.8	12.66	0	A₂	0.9794
786.5	12.71	2.441	A₁	0.9794
751.8	13.3	6.503	B₁	0.9794
724.3	13.81	14.8	B₁	0.9794
708.7	14.11	8.463	B₂	0.9794
676	14.79	22.58	B₁	0.9794
671.8	14.88	0	A₂	0.9794
668.8	14.95	41.68	A₁	0.9794
613.1	16.31	0	A₂	0.9794
586	17.06	1.664	B₂	0.9794
571.7	17.49	0.0871	B₁	0.9794
561	17.83	4.657	A₁	0.9794
540.3	18.51	2.171	A₁	0.9794
531.2	18.83	0	A₂	0.9794
518.6	19.28	0.3981	B₂	0.9794
493.3	20.27	0.3934	A₁	0.9794
480.4	20.82	2.793	B₂	0.9794
475.8	21.02	6.304	B₁	0.9794
456.7	21.9	0.1175	B₁	0.9794
442.3	22.61	0.0519	B₂	0.9794
433.3	23.08	0	A₂	0.9794
427.8	23.38	0.1286	A₁	0.9794
427.3	23.4	3.088	B₁	0.9794
344.6	29.02	0.2327	B₂	0.9794
341.9	29.25	0	A₂	0.9794
308.4	32.43	1.103	A₁	0.9794
297.7	33.59	0.3762	B₁	0.9794
220.2	45.41	0	A₂	0.9794
208.9	47.88	0.8903	B₂	0.9794
195.9	51.04	3.254	B₁	0.9794
171.1	58.45	10.07	B₁	0.9794
168.3	59.4	0	A₂	0.9794
123.4	81.02	0.0044	B₁	0.9794
58.49	171	2.201	B₁	0.9794
42.58	234.9	0	A₂	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