NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3099	3.227	0.0275	A₁	0.9595
3099	3.227	0.579	E₁	0.9595
3099	3.227	0.5791	E₁	0.9595
3098	3.228	0	E₂	0.9595
3098	3.228	0	E₂	0.9595
3097	3.229	0	B₁	0.9595
3086	3.241	0	B₂	0.9595
3085	3.241	0	E₂	0.9595
3085	3.241	0	E₂	0.9595
3084	3.242	1.195	E₁	0.9595
3084	3.242	1.195	E₁	0.9595
3084	3.243	0	A₂	0.9595
1573	6.356	97.69	E₁	0.9523
1573	6.356	97.7	E₁	0.9523
1569	6.371	0.9591	A₁	0.9523
1562	6.403	0	E₂	0.9523
1562	6.403	0	E₂	0.9523
1504	6.648	0	A₂	0.9523
1498	6.677	0	B₂	0.9523
1475	6.78	4.685	E₁	0.9523
1475	6.78	4.684	E₁	0.9523
1442	6.935	0	B₁	0.9523
1431	6.987	0	E₂	0.9523
1431	6.987	0	E₂	0.9523
1418	7.053	0	B₂	0.9523
1360	7.353	0	E₂	0.9523
1360	7.353	0	E₂	0.9523
1358	7.364	1	E₁	0.9523
1358	7.364	0.9999	E₁	0.9523
1346	7.431	0.5204	A₁	0.9523
1337	7.482	0	E₂	0.9523
1337	7.482	0	E₂	0.9523
1287	7.773	19.18	E₁	0.9523
1287	7.773	19.18	E₁	0.9523
1273	7.855	0	B₁	0.9523
1242	8.054	0	A₂	0.9523
1219	8.202	1.55	A₁	0.9523
1207	8.286	0	E₂	0.9523
1207	8.286	0	E₂	0.9523
1199	8.338	2.969	E₁	0.9523
1199	8.338	2.97	E₁	0.9523
1173	8.529	0	B₁	0.9523
1168	8.563	0	E₂	0.9523
1168	8.563	0	E₂	0.9523
1156	8.649	0	B₁	0.9523
1153	8.671	0	B₂	0.9523
1134	8.82	3.758	E₁	0.9523
1134	8.82	3.758	E₁	0.9523
1015	9.849	0	B₂	0.9563
1010	9.901	0	E₂	0.9563
1010	9.901	0	E₂	0.9563
1006	9.941	1.96	A₁	0.9563
998.2	10.02	0.0434	E₁	0.9563
998.2	10.02	0.0433	E₁	0.9563
990.4	10.1	0	A₂	0.9563
949.2	10.53	0	E₂	0.9563
949.2	10.53	0	E₂	0.9563
919.9	10.87	0	A₂	0.9563
894.3	11.18	215.4	A₁	0.9563
870.8	11.48	0.3398	E₁	0.9563
870.8	11.48	0.3397	E₁	0.9563
821.4	12.17	0	E₂	0.9563
821.4	12.17	0	E₂	0.9563
794.8	12.58	19.91	E₁	0.9563
794.8	12.58	19.91	E₁	0.9563
787.4	12.7	0	B₁	0.9563
758	13.19	0.4163	E₁	0.9563
758	13.19	0.4165	E₁	0.9563
687.5	14.55	0	E₂	0.9563
687.5	14.55	0	E₂	0.9563
682	14.66	0	B₂	0.9563
668	14.97	0	E₂	0.9563
668	14.97	0	E₂	0.9563
659.9	15.15	0	B₂	0.9563
638	15.67	2.19	E₁	0.9563
638	15.67	2.19	E₁	0.9563
632.1	15.82	0	A₂	0.9563
548.3	18.24	9.873	A₁	0.9563
545.9	18.32	0	B₂	0.9563
504.6	19.82	0	A₂	0.9563
487.4	20.52	0	E₂	0.9563
487.4	20.52	0	E₂	0.9563
466	21.46	0	B₁	0.9563
459.1	21.78	0.02	A₁	0.9563
434.2	23.03	1.726	E₁	0.9563
434.2	23.03	1.726	E₁	0.9563
422.9	23.65	0	E₂	0.9563
422.9	23.65	0	E₂	0.9563
421.6	23.72	0	B₂	0.9563
378	26.45	2.886	E₁	0.9563
378	26.45	2.886	E₁	0.9563
359.1	27.85	129.2	A₁	0.9563
355.8	28.11	0	E₂	0.9563
355.8	28.11	0	E₂	0.9563
303.6	32.94	5.485	E₁	0.9563
303.6	32.94	5.485	E₁	0.9563
211.7	47.23	0	E₂	0.9563
211.7	47.23	0	E₂	0.9563
205.4	48.68	0	B₂	0.9563
158.2	63.23	18.7	E₁	0.9563
158.2	63.23	18.7	E₁	0.9563
154.8	64.61	0	B₁	0.9563
113.8	87.91	1.446	A₁	0.9563
54.66	182.9	0	E₂	0.9563
54.66	182.9	0	E₂	0.9563

Vibrations

Note(s):

# becke3lyp/chkbas freq scfcyc=255 scf=(novaracc,conver=8)
# int=(gri =ultrafine) iop(5/22=1012,5/37=1) guess=check geom=check

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