NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3090	3.236	0.2777	A₁	0.9595
3089	3.237	27.22	E₁	0.9595
3089	3.237	27.22	E₁	0.9595
3088	3.238	0	E₂	0.9595
3088	3.238	0	E₂	0.9595
3087	3.239	0	B₁	0.9595
3073	3.254	0	B₂	0.9595
3073	3.254	0	E₂	0.9595
3073	3.254	0	E₂	0.9595
3072	3.256	0.6901	E₁	0.9595
3072	3.256	0.6903	E₁	0.9595
3071	3.256	0	A₂	0.9595
1585	6.31	47.87	E₁	0.9523
1585	6.31	47.87	E₁	0.9523
1577	6.342	0	E₂	0.9523
1577	6.342	0	E₂	0.9523
1576	6.346	0.0207	A₁	0.9523
1515	6.599	0	A₂	0.9523
1514	6.603	0	B₂	0.9523
1482	6.746	2.517	E₁	0.9523
1482	6.746	2.516	E₁	0.9523
1451	6.894	0	B₁	0.9523
1435	6.969	0	E₂	0.9523
1435	6.969	0	E₂	0.9523
1417	7.059	0	B₂	0.9523
1393	7.179	0	E₂	0.9523
1393	7.179	0	E₂	0.9523
1373	7.282	0	E₂	0.9523
1373	7.282	0	E₂	0.9523
1370	7.299	0.1157	E₁	0.9523
1370	7.299	0.1158	E₁	0.9523
1336	7.484	0.2358	A₁	0.9523
1308	7.644	0	B₁	0.9523
1298	7.702	17.53	E₁	0.9523
1298	7.702	17.53	E₁	0.9523
1241	8.056	0	A₂	0.9523
1218	8.208	0.3937	A₁	0.9523
1216	8.223	0	E₂	0.9523
1216	8.223	0	E₂	0.9523
1206	8.289	0.5746	E₁	0.9523
1206	8.289	0.5754	E₁	0.9523
1175	8.507	0	B₁	0.9523
1165	8.585	0	E₂	0.9523
1165	8.585	0	E₂	0.9523
1157	8.645	0	B₂	0.9523
1152	8.677	0	B₁	0.9523
1136	8.802	8	E₁	0.9523
1136	8.802	7.998	E₁	0.9523
1014	9.857	0.9531	A₁	0.9563
1001	9.995	0	B₂	0.9563
994.6	10.05	0	E₂	0.9563
994.6	10.05	0	E₂	0.9563
982.3	10.18	0.0031	E₁	0.9563
982.3	10.18	0.0031	E₁	0.9563
973.8	10.27	0	A₂	0.9563
973.8	10.27	0	E₂	0.9563
973.8	10.27	0	E₂	0.9563
925.2	10.81	0	A₂	0.9563
881.6	11.34	188.8	A₁	0.9563
859	11.64	0.0006	E₁	0.9563
859	11.64	0.0006	E₁	0.9563
813.3	12.3	0	E₂	0.9563
813.3	12.3	0	E₂	0.9563
797.2	12.54	9.69	E₁	0.9563
797.2	12.54	9.691	E₁	0.9563
777	12.87	0	B₁	0.9563
766.8	13.04	0.9991	E₁	0.9563
766.8	13.04	0.9982	E₁	0.9563
726.2	13.77	0	E₂	0.9563
726.2	13.77	0	E₂	0.9563
714.8	13.99	0	B₂	0.9563
675.4	14.81	0	E₂	0.9563
675.4	14.81	0	E₂	0.9563
664.6	15.05	0	B₂	0.9563
650.3	15.38	1.198	E₁	0.9563
650.3	15.38	1.197	E₁	0.9563
637.4	15.69	0	A₂	0.9563
549.8	18.19	0	B₂	0.9563
548	18.25	14.3	A₁	0.9563
540.1	18.51	0	B₂	0.9563
514.5	19.44	0	A₂	0.9563
506.9	19.73	0	E₂	0.9563
506.9	19.73	0	E₂	0.9563
489.1	20.45	0	E₂	0.9563
489.1	20.45	0	E₂	0.9563
470.4	21.26	0	B₁	0.9563
464.2	21.54	0.2636	A₁	0.9563
440.5	22.7	0.809	E₁	0.9563
440.5	22.7	0.8083	E₁	0.9563
377.1	26.52	2.386	E₁	0.9563
377.1	26.52	2.386	E₁	0.9563
361.2	27.68	0	E₂	0.9563
361.2	27.68	0	E₂	0.9563
289.7	34.52	3.607	E₁	0.9563
289.7	34.52	3.604	E₁	0.9563
287.4	34.79	0	E₂	0.9563
287.4	34.79	0	E₂	0.9563
227.7	43.91	124.7	A₁	0.9563
218.2	45.84	0	B₂	0.9563
158	63.3	0	B₁	0.9563
109	91.76	0.0601	A₁	0.9563
85.09	117.5	0	E₂	0.9563
85.09	117.5	0	E₂	0.9563
59.18	169	6.68	E₁	0.9563
59.18	169	6.682	E₁	0.9563

Vibrations

Note(s):

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

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