NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1942	5.148	0.4356	A₁	0.9097
1916	5.219	0.0803	A₁	0.9097
1857	5.384	0.4414	B₂	0.9097
1852	5.4	10.44	A₁	0.9097
1681	5.95	3.423	B₂	0.9097
1681	5.95	15.7	A₁	0.9097
1577	6.341	19.45	B₂	0.9523
1539	6.497	0.0914	A₁	0.9523
1499	6.673	92.89	B₂	0.9523
1474	6.783	2.301	A₁	0.9523
1469	6.805	42.25	B₂	0.9523
1452	6.887	6.108	A₁	0.9523
1423	7.029	79.26	B₂	0.9523
1400	7.142	8.49	A₁	0.9523
1399	7.149	12.36	B₂	0.9523
1355	7.381	48.58	A₁	0.9523
1352	7.399	23.74	B₂	0.9523
1330	7.516	3.786	A₁	0.9523
1286	7.773	1.303	B₂	0.9523
1266	7.897	3.997	A₁	0.9523
1256	7.963	34.09	B₂	0.9523
1224	8.167	9.991	A₁	0.9523
1204	8.308	9.586	B₂	0.9523
1201	8.328	65.54	A₁	0.9523
1175	8.511	8.616	B₂	0.9523
1130	8.852	4.131	A₁	0.9523
1116	8.962	3.72	A₁	0.9523
1111	9	12.11	B₂	0.9523
1053	9.496	5.828	B₂	0.9563
1045	9.565	0.4888	A₁	0.9563
993.3	10.07	4.968	B₂	0.9563
971.1	10.3	30.36	A₁	0.9563
919.4	10.88	6.388	A₁	0.9563
872.9	11.46	45.21	B₂	0.9563
818.7	12.21	18.87	A₁	0.9563
789.1	12.67	10.31	B₂	0.9563
749.2	13.35	20.59	B₂	0.9563
741.6	13.49	0	A₂	0.9563
739.6	13.52	1.277	B₁	0.9563
715	13.99	0.0017	A₁	0.9563
709.8	14.09	0	A₂	0.9563
681.7	14.67	0.0793	B₁	0.9563
674.2	14.83	5.207	B₂	0.9563
650.1	15.38	0.6037	A₁	0.9563
642.1	15.57	0	A₂	0.9563
630	15.87	41.44	B₂	0.9563
625.4	15.99	1.169	A₁	0.9563
618.1	16.18	0.6182	B₁	0.9563
584.7	17.1	0.0816	B₁	0.9563
581.3	17.2	0.318	A₁	0.9563
574.7	17.4	0	A₂	0.9563
545.5	18.33	82.77	B₂	0.9563
531.3	18.82	15.86	A₁	0.9563
529.2	18.9	167.8	B₂	0.9563
519	19.27	67.57	B₂	0.9563
515.8	19.39	0	A₂	0.9563
510.2	19.6	44.4	B₂	0.9563
507.4	19.71	0.0231	B₁	0.9563
506.6	19.74	8.673	A₁	0.9563
476.8	20.97	6.037	A₁	0.9563
476.3	20.99	55.38	B₂	0.9563
471.3	21.22	0	A₂	0.9563
463.4	21.58	0.0331	B₁	0.9563
460.5	21.72	4.549	A₁	0.9563
453.1	22.07	0	A₂	0.9563
442.9	22.58	34.75	B₂	0.9563
430.3	23.24	91.26	A₁	0.9563
419.8	23.82	0	A₂	0.9563
416	24.04	37.4	B₂	0.9563
382.6	26.14	39.22	B₂	0.9563
381.5	26.21	0.0238	B₁	0.9563
379	26.38	0	A₂	0.9563
362.2	27.61	0	A₂	0.9563
350.5	28.53	0.0873	B₁	0.9563
323.9	30.88	2.281	A₁	0.9563
319.2	31.33	0.5518	B₂	0.9563
291.1	34.35	0.0056	B₁	0.9563
283.4	35.29	0	A₂	0.9563
243.3	41.1	0.2708	B₁	0.9563
218.1	45.86	0.0168	B₁	0.9563
207.5	48.2	0	A₂	0.9563
183.5	54.5	0	A₂	0.9563
177.9	56.21	0.0171	A₁	0.9563
153.3	65.23	0.068	B₂	0.9563
119.8	83.47	0.0101	B₁	0.9563
96.89	103.2	0.105	B₁	0.9563
82.54	121.1	0.1545	A₁	0.9563
70.36	142.1	0	A₂	0.9563
53.98	185.2	0	A₂	0.9563
22.39	446.7	0.0275	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