NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1930	5.18	1.456	A₁	0.9097
1766	5.663	4.604	B₂	0.9097
1761	5.68	13.94	A₁	0.9097
1667	5.998	30.3	B₂	0.9097
1667	6	23	A₁	0.9097
1575	6.349	1.165	B₂	0.9523
1533	6.525	25.01	B₂	0.9523
1523	6.567	5.868	A₁	0.9523
1498	6.676	0.9322	B₂	0.9523
1474	6.783	7.936	A₁	0.9523
1445	6.921	0.0138	B₂	0.9523
1443	6.928	0.8599	A₁	0.9523
1397	7.157	22.57	B₂	0.9523
1388	7.205	1.036	A₁	0.9523
1372	7.286	2.11	A₁	0.9523
1360	7.354	0.4616	A₁	0.9523
1356	7.373	7.464	B₂	0.9523
1328	7.533	8.486	B₂	0.9523
1324	7.551	32.87	A₁	0.9523
1312	7.62	14.45	A₁	0.9523
1299	7.698	15.54	B₂	0.9523
1259	7.943	22.72	A₁	0.9523
1236	8.09	3.662	B₂	0.9523
1219	8.206	20.95	A₁	0.9523
1153	8.67	8.069	B₂	0.9523
1150	8.699	0.7349	A₁	0.9523
1132	8.837	8.037	A₁	0.9523
1107	9.037	4.371	A₁	0.9523
1092	9.156	0.0413	B₂	0.9523
1051	9.516	16.69	B₂	0.9563
1040	9.619	14.59	A₁	0.9563
1019	9.813	0.985	B₂	0.9563
1014	9.861	3.507	A₁	0.9563
956.4	10.46	28.34	B₂	0.9563
950.4	10.52	84.28	A₁	0.9563
914.3	10.94	0.0008	B₂	0.9563
815.3	12.27	9.066	A₁	0.9563
801.1	12.48	0.3169	B₂	0.9563
766.4	13.05	0	A₂	0.9563
755	13.24	0	A₂	0.9563
703.2	14.22	18.39	B₂	0.9563
699	14.31	0	A₂	0.9563
686.1	14.57	2.925	A₁	0.9563
680.2	14.7	0.2967	B₁	0.9563
674.2	14.83	4.23	B₂	0.9563
658.7	15.18	0.5373	B₁	0.9563
658.5	15.19	0	A₂	0.9563
643.4	15.54	0.3859	A₁	0.9563
611.7	16.35	17.92	A₁	0.9563
599.5	16.68	4.349	B₂	0.9563
599.2	16.69	0.3914	B₁	0.9563
589	16.98	0.215	B₂	0.9563
569.4	17.56	69.13	B₂	0.9563
543	18.42	0	A₂	0.9563
529.6	18.88	17.94	A₁	0.9563
517.7	19.32	1.097	B₁	0.9563
516.8	19.35	5.091	B₂	0.9563
511.9	19.53	0	A₂	0.9563
484.7	20.63	1.269	B₁	0.9563
473.7	21.11	30.94	B₂	0.9563
468.1	21.36	50.68	A₁	0.9563
465.9	21.47	0	A₂	0.9563
440.2	22.72	0	A₂	0.9563
438.4	22.81	3.571	B₁	0.9563
430.1	23.25	5.583	B₂	0.9563
427.2	23.41	70.96	A₁	0.9563
416.6	24.01	83.13	A₁	0.9563
400.7	24.95	49.47	A₁	0.9563
388	25.77	0.1474	B₂	0.9563
381.6	26.21	11.73	A₁	0.9563
374.1	26.73	0.0073	B₁	0.9563
365.2	27.38	65.76	B₂	0.9563
349.3	28.63	0	A₂	0.9563
347.6	28.77	0.0169	B₁	0.9563
338.1	29.57	0	A₂	0.9563
305.5	32.73	0	A₂	0.9563
271.4	36.84	0.0049	B₁	0.9563
261.2	38.29	1.27	A₁	0.9563
242.7	41.2	0.0232	B₁	0.9563
240.5	41.58	0	A₂	0.9563
184.1	54.32	0.0736	B₂	0.9563
180.8	55.32	0.0162	A₁	0.9563
176.1	56.79	0	A₂	0.9563
134.6	74.3	0.0055	B₁	0.9563
126.6	79.02	0	A₂	0.9563
106.1	94.22	0.059	B₁	0.9563
85.19	117.4	0.1126	B₁	0.9563
82.23	121.6	0.0001	B₂	0.9563
37.8	264.5	0	B₁	0.9563
29.49	339.1	0	A₂	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