NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1766	5.661	3.112	B₂	0.9097
1762	5.677	16.2	B₂	0.9097
1761	5.677	12.3	A₁	0.9097
1663	6.012	31.71	B₂	0.9097
1662	6.016	26.91	A₁	0.9097
1647	6.072	0.8533	A₁	0.9097
1585	6.308	1.553	B₂	0.9523
1455	6.874	36.56	A₁	0.9523
1432	6.982	0.1335	B₂	0.9523
1426	7.015	12.7	A₁	0.9523
1380	7.247	1.163	A₁	0.9523
1346	7.428	0.0234	B₂	0.9523
1327	7.534	0.1563	A₁	0.9523
1324	7.552	16.34	B₂	0.9523
1277	7.833	19.52	A₁	0.9523
1258	7.95	25.9	A₁	0.9523
1162	8.605	17.46	B₂	0.9523
1124	8.896	9.275	A₁	0.9523
1081	9.251	0.0356	B₂	0.9523
1045	9.566	13.85	A₁	0.9563
1026	9.746	40.56	B₂	0.9563
987.9	10.12	22.97	A₁	0.9563
954.5	10.48	10.82	B₂	0.9563
850.4	11.76	9.296	A₁	0.9563
761.2	13.14	0	A₂	0.9563
751.1	13.31	18.56	B₂	0.9563
680.9	14.69	0	A₂	0.9563
660.4	15.14	1.81	A₁	0.9563
659.5	15.16	0.3722	B₁	0.9563
644.6	15.51	5.779	B₂	0.9563
632	15.82	0	A₂	0.9563
584.4	17.11	21.43	A₁	0.9563
577.5	17.32	57.63	B₂	0.9563
557.8	17.93	67.66	A₁	0.9563
527.9	18.94	15.09	B₂	0.9563
525.9	19.02	0.512	B₁	0.9563
523.5	19.1	0	A₂	0.9563
504.2	19.83	0.0111	B₁	0.9563
497.8	20.09	9.676	A₁	0.9563
466.4	21.44	0.1763	B₂	0.9563
461	21.69	0.4085	B₁	0.9563
423.2	23.63	140.3	A₁	0.9563
413.7	24.17	96.36	B₂	0.9563
400.1	24.99	35.24	A₁	0.9563
367.6	27.2	0	A₂	0.9563
366.3	27.3	61.71	B₂	0.9563
350.1	28.57	0	A₂	0.9563
349.2	28.64	0.0421	B₁	0.9563
328.5	30.44	0.0722	B₁	0.9563
326.4	30.64	4.012	A₁	0.9563
325.6	30.71	0	A₂	0.9563
306.6	32.62	2.234	B₂	0.9563
267.4	37.39	0	A₂	0.9563
215.6	46.37	0.4821	A₁	0.9563
173.6	57.61	0.0141	B₁	0.9563
158.6	63.03	0	A₂	0.9563
131.9	75.8	0.0008	B₂	0.9563
106.1	94.22	0.0508	B₁	0.9563
70.84	141.2	0	A₂	0.9563
62.3	160.5	0.1187	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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