NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1852	5.4	5.227	A₁	0.9097
1823	5.487	61.53	B₂	0.9097
1697	5.893	1.701	A₁	0.9097
1696	5.897	19.3	B₂	0.9097
1607	6.224	12.93	A₁	0.9523
1585	6.31	2.551	B₂	0.9523
1560	6.409	2.985	A₁	0.9523
1556	6.426	32.78	B₂	0.9523
1467	6.818	23.25	A₁	0.9523
1452	6.889	15.3	B₂	0.9523
1428	7.004	10	B₂	0.9523
1421	7.038	0.0058	A₁	0.9523
1387	7.208	31.85	B₂	0.9523
1356	7.376	6.133	A₁	0.9523
1350	7.409	20.22	A₁	0.9523
1328	7.533	64.61	B₂	0.9523
1288	7.762	0.0372	A₁	0.9523
1273	7.858	11.97	B₂	0.9523
1254	7.975	76.49	B₂	0.9523
1216	8.226	11.06	A₁	0.9523
1178	8.488	24.68	A₁	0.9523
1106	9.042	12.66	B₂	0.9523
1077	9.287	17.56	B₂	0.9523
1045	9.573	7.254	A₁	0.9563
978	10.23	0.3815	A₁	0.9563
967.6	10.33	4.201	B₂	0.9563
938.1	10.66	8.009	A₁	0.9563
860.1	11.63	3.33	B₂	0.9563
823.1	12.15	12.5	A₁	0.9563
821	12.18	8.851	B₂	0.9563
768.5	13.01	0	A₂	0.9563
738.5	13.54	0.1902	B₁	0.9563
693.1	14.43	0.2974	A₁	0.9563
674.1	14.83	0.3224	B₁	0.9563
664.8	15.04	55.5	B₂	0.9563
643.5	15.54	35.58	A₁	0.9563
634.7	15.76	0	A₂	0.9563
619.4	16.14	1.978	B₁	0.9563
613.9	16.29	0	A₂	0.9563
610.6	16.38	10.91	A₁	0.9563
573.3	17.44	2.858	B₂	0.9563
554.8	18.02	41.53	B₂	0.9563
552.3	18.11	25.86	A₁	0.9563
541.2	18.48	0.1447	B₁	0.9563
536	18.66	24.99	B₂	0.9563
512.2	19.52	12.85	A₁	0.9563
507.1	19.72	22.41	B₂	0.9563
501.7	19.93	0	A₂	0.9563
499.4	20.02	0.0095	B₁	0.9563
495.6	20.18	5.73	A₁	0.9563
461.2	21.68	0	A₂	0.9563
456.8	21.89	4.464	A₁	0.9563
432.6	23.11	130.6	B₂	0.9563
431.7	23.16	0.0611	B₁	0.9563
415.8	24.05	51.5	B₂	0.9563
411.6	24.3	1.76	A₁	0.9563
396	25.25	0.1459	B₁	0.9563
372.3	26.86	0	A₂	0.9563
361.6	27.66	0.0308	B₁	0.9563
350.6	28.52	0.959	A₁	0.9563
344.2	29.06	2.13	B₂	0.9563
338.1	29.58	0	A₂	0.9563
323.8	30.88	0	A₂	0.9563
274.4	36.44	0.0698	B₁	0.9563
258.6	38.67	0.5096	B₂	0.9563
196.4	50.92	0	A₂	0.9563
176.9	56.53	0.0679	B₁	0.9563
148.1	67.52	0	A₂	0.9563
115	86.94	0.0242	B₁	0.9563
106.7	93.72	0.0063	A₁	0.9563
59.41	168.3	0	A₂	0.9563
51.83	192.9	0.0006	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