NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1871	5.345	0.0471	A₁	0.9097
1870	5.347	9.362	B₂	0.9097
1845	5.421	8.818	A₁	0.9097
1806	5.536	101.9	B₂	0.9097
1714	5.834	102.6	A₁	0.9097
1714	5.835	25.32	B₂	0.9097
1668	5.995	6.899	A₁	0.9691
1667	5.997	38.13	B₂	0.9691
1568	6.376	0.2399	A₁	0.9691
1568	6.379	52.43	B₂	0.9691
1501	6.661	1.143	A₁	0.9691
1487	6.725	43.84	B₂	0.9691
1469	6.806	23.24	B₂	0.9691
1452	6.885	29.89	A₁	0.9691
1431	6.988	1.185	A₁	0.9691
1423	7.025	49.18	B₂	0.9691
1422	7.033	7.235	A₁	0.9691
1411	7.089	14.89	B₂	0.9691
1373	7.283	4.099	A₁	0.9691
1360	7.351	11.4	B₂	0.9691
1348	7.416	253.7	B₂	0.9691
1279	7.816	41.95	A₁	0.9691
1258	7.947	9.717	A₁	0.9691
1244	8.039	36.64	B₂	0.9691
1221	8.189	7.537	B₂	0.9691
1207	8.286	24.82	A₁	0.9691
1191	8.393	38.63	A₁	0.9691
1174	8.514	6.589	B₂	0.9691
1131	8.84	3.303	A₁	0.9691
1129	8.856	1.565	B₂	0.9691
1099	9.096	0.0007	B₂	0.9691
1040	9.611	5.918	A₁	0.9794
995.6	10.04	2.6	A₁	0.9794
977.3	10.23	134.4	B₂	0.9794
940	10.64	7.569	A₁	0.9794
911.3	10.97	77.67	B₂	0.9794
907.4	11.02	9.038	A₁	0.9794
855.9	11.68	10.36	A₁	0.9794
820.1	12.19	7.75	B₂	0.9794
788.6	12.68	0.034	B₂	0.9794
756	13.23	0.0018	B₁	0.9794
748.2	13.37	0	A₂	0.9794
730.6	13.69	13.84	A₁	0.9794
707.4	14.14	0.7738	B₁	0.9794
700.7	14.27	45.83	B₂	0.9794
699.1	14.3	0	A₂	0.9794
658.8	15.18	0.0871	B₁	0.9794
658.7	15.18	8.536	A₁	0.9794
648.6	15.42	0	A₂	0.9794
644.3	15.52	12.71	B₂	0.9794
642.9	15.56	6.129	A₁	0.9794
601	16.64	11.95	A₁	0.9794
593.9	16.84	0.4657	B₁	0.9794
589.7	16.96	3.057	B₂	0.9794
577.1	17.33	0	A₂	0.9794
547.5	18.26	51.43	A₁	0.9794
530.9	18.84	1.463	B₁	0.9794
521.9	19.16	21.13	B₂	0.9794
504.7	19.81	23	A₁	0.9794
497.4	20.11	0.2025	B₂	0.9794
488.2	20.49	0.1759	B₁	0.9794
486.7	20.55	0	A₂	0.9794
485.5	20.6	43.66	A₁	0.9794
481.4	20.77	3.87	B₂	0.9794
456.4	21.91	100.8	B₂	0.9794
447.1	22.37	139.2	B₂	0.9794
446.5	22.4	0	A₂	0.9794
432.9	23.1	29.27	A₁	0.9794
427.3	23.4	0.0111	B₁	0.9794
419	23.86	0	A₂	0.9794
416.6	24	0.166	B₁	0.9794
406.7	24.59	36.91	A₁	0.9794
378.7	26.4	26.09	B₂	0.9794
373.9	26.74	0	A₂	0.9794
365.1	27.39	0.0955	B₁	0.9794
337.7	29.61	0	A₂	0.9794
293.5	34.07	0.0063	B₁	0.9794
268.7	37.21	7.804	B₂	0.9794
260.3	38.42	0	A₂	0.9794
259.2	38.58	0.1257	A₁	0.9794
242.5	41.23	0.0872	B₁	0.9794
239.5	41.76	1.198	A₁	0.9794
225.6	44.33	0	A₂	0.9794
216	46.3	1.261	B₁	0.9794
210.9	47.42	18.8	A₁	0.9794
206.8	48.36	425.2	B₂	0.9794
206.6	48.41	0	A₂	0.9794
202.8	49.32	3.031	B₁	0.9794
139.8	71.53	0	A₂	0.9794
136.3	73.38	0.642	B₂	0.9794
125.1	79.96	0.5068	B₁	0.9794
87.09	114.8	0	A₂	0.9794
72.86	137.3	0.0451	B₁	0.9794
68.61	145.7	0.0263	A₁	0.9794
38.39	260.5	0	A₂	0.9794
32.17	310.9	0.5691	B₁	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