NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1752	5.707	2.87	B₂	0.9097
1750	5.715	8.391	B₂	0.9097
1749	5.717	2.947	A₁	0.9097
1747	5.725	0.6698	A₁	0.9097
1699	5.885	31.25	B₂	0.9523
1699	5.887	7.946	A₁	0.9523
1689	5.92	34.7	A₁	0.9523
1684	5.938	26.14	B₂	0.9523
1610	6.21	5.795	A₁	0.9523
1582	6.321	3.515	B₂	0.9523
1578	6.338	25.56	A₁	0.9523
1503	6.655	22.9	B₂	0.9523
1484	6.74	19.62	A₁	0.9523
1431	6.988	0.7717	B₂	0.9523
1424	7.024	2.51	A₁	0.9523
1408	7.1	30.63	B₂	0.9523
1398	7.152	0.0862	A₁	0.9523
1390	7.194	40.92	B₂	0.9523
1369	7.307	2.645	A₁	0.9523
1351	7.405	58.77	B₂	0.9523
1347	7.422	11.96	A₁	0.9523
1315	7.602	1.144	B₂	0.9523
1309	7.641	0.0225	A₁	0.9523
1285	7.783	2.632	B₂	0.9523
1256	7.964	12.5	B₂	0.9523
1233	8.108	9.199	A₁	0.9523
1193	8.379	107.8	A₁	0.9523
1185	8.44	40.81	A₁	0.9523
1126	8.878	39.88	B₂	0.9523
1090	9.178	70.23	B₂	0.9523
1059	9.441	272.1	B₂	0.9563
1034	9.668	20.27	A₁	0.9563
993.3	10.07	4.461	A₁	0.9563
969.6	10.31	5.858	B₂	0.9563
959	10.43	3.254	A₁	0.9563
916.3	10.91	16.28	A₁	0.9563
837.2	11.95	236.2	B₂	0.9563
808.9	12.36	0.2693	B₂	0.9563
773.8	12.92	0.1973	A₁	0.9563
768.6	13.01	0.0775	B₁	0.9563
758.9	13.18	0	A₂	0.9563
733.2	13.64	4	A₁	0.9563
722.7	13.84	442.1	B₂	0.9563
694.5	14.4	0	A₂	0.9563
686.3	14.57	4.088	B₁	0.9563
655.4	15.26	26.27	B₂	0.9563
642.3	15.57	0.8294	B₁	0.9563
616.4	16.22	63.8	A₁	0.9563
616.3	16.22	3.237	B₁	0.9563
612.1	16.34	0	A₂	0.9563
607.9	16.45	6.402	A₁	0.9563
594.5	16.82	0	A₂	0.9563
591.9	16.89	0.7185	B₂	0.9563
559	17.89	220.9	B₂	0.9563
535.1	18.69	63.65	A₁	0.9563
533.7	18.74	112	B₂	0.9563
525.1	19.04	7.649	A₁	0.9563
524.6	19.06	0	A₂	0.9563
506.7	19.73	0.8183	B₁	0.9563
485.5	20.6	2.366	B₁	0.9563
484.9	20.62	0	A₂	0.9563
474.7	21.07	252.3	B₂	0.9563
453.4	22.06	51.18	A₁	0.9563
436.8	22.89	1.706	A₁	0.9563
435.5	22.96	3.963	B₁	0.9563
429.7	23.27	0.4713	B₂	0.9563
411.9	24.28	45.69	A₁	0.9563
408.3	24.49	54.31	B₂	0.9563
386.6	25.87	0.1142	B₁	0.9563
384.5	26.01	15.99	A₁	0.9563
371.3	26.93	0.2757	B₁	0.9563
370	27.03	0	A₂	0.9563
360.2	27.76	0	A₂	0.9563
358.1	27.92	3.401	B₂	0.9563
350.5	28.53	0	A₂	0.9563
348.5	28.69	0.9273	B₁	0.9563
344.2	29.05	88.16	B₂	0.9563
328.7	30.42	0	A₂	0.9563
324.7	30.8	0.0102	A₁	0.9563
306.3	32.64	18.21	B₂	0.9563
305.5	32.73	1.757	A₁	0.9563
258.9	38.63	6.956	B₂	0.9563
232	43.1	0	A₂	0.9563
229.7	43.53	6.738	B₁	0.9563
192.5	51.95	2.372	B₁	0.9563
183.3	54.56	0	A₂	0.9563
178	56.19	0.6905	B₂	0.9563
148.9	67.16	0	A₂	0.9563
142.9	69.98	0.7904	A₁	0.9563
142.5	70.15	9.795	B₁	0.9563
110.4	90.62	1.052	B₁	0.9563
95.11	105.1	1.132	A₁	0.9563
89.3	112	1.184	B₁	0.9563
88.41	113.1	0	A₂	0.9563
39.18	255.2	0	A₂	0.9563
27.72	360.8	0.8935	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