NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3126	3.199	3.849	A₁	0.9597
3101	3.225	13.27	B₂	0.9597
3100	3.226	5.715	A₁	0.9597
3095	3.231	12.66	B₂	0.9597
3093	3.233	2.881	A₁	0.9597
3088	3.238	5.989	A₁	0.9597
3088	3.238	11.18	B₂	0.9597
3082	3.245	2.118	B₂	0.9597
3081	3.246	0.6653	A₁	0.9597
3076	3.251	0.0357	A₁	0.9597
3076	3.251	1.73	B₂	0.9597
3074	3.253	0.2817	A₁	0.9597
3074	3.253	0.4726	B₂	0.9597
3068	3.26	1.95	A₁	0.9597
1606	6.226	97.15	B₂	0.9691
1604	6.233	12.97	A₁	0.9691
1577	6.342	55.32	A₁	0.9691
1559	6.414	69.39	B₂	0.9691
1546	6.47	65.54	A₁	0.9691
1535	6.516	289.9	B₂	0.9691
1515	6.6	4.732	A₁	0.9691
1495	6.688	0.4772	B₂	0.9691
1476	6.776	12.05	A₁	0.9691
1460	6.848	67.62	B₂	0.9691
1440	6.944	0.2043	B₂	0.9691
1431	6.987	2.04	A₁	0.9691
1424	7.022	3.045	B₂	0.9691
1414	7.07	4.221	A₁	0.9691
1402	7.133	76.87	B₂	0.9691
1378	7.255	19.18	A₁	0.9691
1368	7.309	186	B₂	0.9691
1342	7.449	14.21	A₁	0.9691
1335	7.49	849.9	B₂	0.9691
1299	7.696	2.13	A₁	0.9691
1283	7.794	2.972	B₂	0.9691
1259	7.941	1.762	A₁	0.9691
1253	7.984	242.3	B₂	0.9691
1227	8.149	730.2	B₂	0.9691
1227	8.153	8.207	A₁	0.9691
1213	8.246	9.697	B₂	0.9691
1211	8.26	5.868	A₁	0.9691
1175	8.509	27.58	B₂	0.9691
1173	8.524	0.3997	A₁	0.9691
1166	8.577	3.199	B₂	0.9691
1152	8.683	1.161	A₁	0.9691
1132	8.837	264	B₂	0.9691
1106	9.044	2.577	A₁	0.9691
1088	9.191	407.4	B₂	0.9691
1044	9.58	0	A₁	0.9794
1036	9.655	1.497	B₂	0.9794
994.7	10.05	0.0368	B₁	0.9794
994.3	10.06	0	A₂	0.9794
988.6	10.11	5.875	A₁	0.9794
976	10.25	0.5012	B₁	0.9794
971.8	10.29	0	A₂	0.9794
961.6	10.4	4.604	B₂	0.9794
953.4	10.49	4.306	B₁	0.9794
950.6	10.52	0	A₂	0.9794
910.3	10.99	37.09	B₁	0.9794
879.9	11.37	2.275	B₁	0.9794
877.8	11.39	28.67	B₂	0.9794
870.6	11.49	0	A₂	0.9794
865.4	11.56	7.776	B₁	0.9794
856.2	11.68	0.3219	A₁	0.9794
829.8	12.05	0	A₂	0.9794
817.1	12.24	50.53	B₁	0.9794
778.5	12.85	0	A₂	0.9794
775.5	12.89	0.0011	A₁	0.9794
764.9	13.07	27.37	B₁	0.9794
762.3	13.12	5.004	B₂	0.9794
750.5	13.32	0	A₂	0.9794
748.7	13.36	34.25	B₁	0.9794
707.8	14.13	4.552	B₂	0.9794
705.7	14.17	0.1593	A₁	0.9794
698.9	14.31	9.259	B₁	0.9794
659.9	15.15	0	A₂	0.9794
644.8	15.51	3.034	A₁	0.9794
588.2	17	23.92	B₂	0.9794
561.7	17.8	0.4297	A₁	0.9794
536.9	18.63	0	A₂	0.9794
524.5	19.06	1.053	B₁	0.9794
517	19.34	0.4331	A₁	0.9794
509.7	19.62	45.56	B₂	0.9794
498.8	20.05	2.91	B₁	0.9794
498	20.08	0	A₂	0.9794
484.3	20.65	53.4	B₂	0.9794
422.8	23.65	8.535	B₁	0.9794
403.4	24.79	0	A₂	0.9794
401.5	24.91	41.14	B₂	0.9794
401.4	24.92	0.0746	A₁	0.9794
400.2	24.99	2.636	B₁	0.9794
297.4	33.62	0.0652	A₁	0.9794
290.6	34.41	0	A₂	0.9794
269.4	37.12	3.987	B₁	0.9794
224.7	44.49	47.88	B₂	0.9794
206.6	48.39	0	A₂	0.9794
177.8	56.23	0.0091	B₁	0.9794
125.8	79.52	2.075	B₁	0.9794
113.1	88.41	0.0126	A₁	0.9794
100.4	99.63	0	A₂	0.9794
50.54	197.8	0.6275	B₁	0.9794
41.61	240.4	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