NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3109	3.217	1.101	A₁	0.9597
3109	3.217	6.222	B₂	0.9597
3105	3.221	0.0489	A₁	0.9597
3100	3.226	2.036	A₁	0.9597
3100	3.226	1.015	B₂	0.9597
3097	3.229	1.175	A₁	0.9597
3089	3.237	0.2002	B₂	0.9597
3088	3.239	1.21	A₁	0.9597
3087	3.239	0.5403	B₂	0.9597
3086	3.241	3.338	B₂	0.9597
3084	3.242	0.0313	A₁	0.9597
3084	3.242	1.383	B₂	0.9597
3078	3.249	0.2012	A₁	0.9597
3078	3.249	0.0966	B₂	0.9597
1574	6.353	64.83	A₁	0.9691
1552	6.442	7.145	A₁	0.9691
1551	6.448	1.538	B₂	0.9691
1542	6.487	125.7	B₂	0.9691
1531	6.531	128	A₁	0.9691
1519	6.583	1.28	A₁	0.9691
1511	6.618	117.4	B₂	0.9691
1498	6.675	51.41	B₂	0.9691
1487	6.727	2.198	B₂	0.9691
1483	6.744	0.3823	A₁	0.9691
1447	6.912	145.5	B₂	0.9691
1438	6.956	15.47	A₁	0.9691
1425	7.019	23.15	A₁	0.9691
1412	7.084	8.28	B₂	0.9691
1390	7.196	96.69	B₂	0.9691
1385	7.219	8.384	A₁	0.9691
1375	7.273	433.9	B₂	0.9691
1342	7.45	30.15	A₁	0.9691
1330	7.52	29.34	A₁	0.9691
1307	7.65	18.24	B₂	0.9691
1298	7.706	2.842	A₁	0.9691
1278	7.823	1.186	B₂	0.9691
1258	7.951	38.3	B₂	0.9691
1256	7.959	28.59	A₁	0.9691
1222	8.183	32.21	A₁	0.9691
1211	8.258	381	B₂	0.9691
1203	8.312	0.9919	A₁	0.9691
1195	8.366	22.93	A₁	0.9691
1185	8.439	79.79	B₂	0.9691
1173	8.522	11.16	B₂	0.9691
1169	8.551	0.9501	A₁	0.9691
1128	8.862	9.454	A₁	0.9691
1106	9.04	16.45	B₂	0.9691
1081	9.249	0.0744	A₁	0.9691
1038	9.634	1.248	A₁	0.9794
1038	9.636	50.94	B₂	0.9794
1014	9.86	0	A₂	0.9794
1014	9.861	0.0606	B₁	0.9794
990.4	10.1	0	A₂	0.9794
979.7	10.21	7.373	B₁	0.9794
978.1	10.22	0	A₂	0.9794
968	10.33	0.0012	B₂	0.9794
934.4	10.7	19.37	B₁	0.9794
924.6	10.82	0	A₂	0.9794
910.3	10.99	45.01	B₁	0.9794
900.4	11.11	0.0341	A₁	0.9794
900.3	11.11	0	A₂	0.9794
893.8	11.19	0.3132	B₂	0.9794
866.6	11.54	1.175	B₁	0.9794
866.2	11.55	0	A₂	0.9794
836	11.96	0.2342	B₂	0.9794
825.1	12.12	4.797	B₁	0.9794
805.1	12.42	2.065	A₁	0.9794
771.5	12.96	35.24	B₂	0.9794
758.6	13.18	0	A₂	0.9794
755.6	13.24	83.09	B₁	0.9794
750.8	13.32	0	A₂	0.9794
730.3	13.69	1.946	A₁	0.9794
727.5	13.75	0.0384	B₁	0.9794
718.3	13.92	0	A₂	0.9794
656.4	15.23	3.85	B₂	0.9794
638.1	15.67	2.215	B₁	0.9794
632.3	15.82	0.1554	A₁	0.9794
603.1	16.58	18.99	B₂	0.9794
598.1	16.72	3.042	A₁	0.9794
535.2	18.69	2.403	B₂	0.9794
521.4	19.18	0	A₂	0.9794
517.7	19.32	0.2461	A₁	0.9794
503.1	19.87	0	A₂	0.9794
482.7	20.72	0.1476	B₁	0.9794
454.9	21.98	0.5729	B₂	0.9794
427.5	23.39	30.83	B₁	0.9794
421.3	23.74	0	A₂	0.9794
402.2	24.86	3.876	B₁	0.9794
399.4	25.04	2.683	B₂	0.9794
392	25.51	0	A₂	0.9794
383.5	26.08	0.0063	A₁	0.9794
291.1	34.36	0	A₂	0.9794
276.9	36.12	0.2607	B₁	0.9794
268.9	37.18	0.58	A₁	0.9794
249.6	40.06	0.2929	B₂	0.9794
208.9	47.88	0.0698	B₁	0.9794
207.7	48.14	0	A₂	0.9794
120.2	83.18	2.227	B₁	0.9794
110.7	90.3	0.0232	A₁	0.9794
101.7	98.37	0	A₂	0.9794
51.68	193.5	0	A₂	0.9794
46.4	215.5	1.801	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