NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1828	5.471	18.64	B_U	0.9097
1827	5.474	0	A_G	0.9097
1795	5.572	0	A_G	0.9097
1774	5.638	37.05	B_U	0.9097
1542	6.487	0	A_G	0.9523
1539	6.5	2.532	B_U	0.9523
1515	6.601	0	A_G	0.9523
1514	6.604	7.891	B_U	0.9523
1487	6.726	0	A_G	0.9523
1468	6.814	25.49	B_U	0.9523
1446	6.915	0	A_G	0.9523
1441	6.939	27.59	B_U	0.9523
1431	6.989	0	A_G	0.9523
1420	7.045	15.23	B_U	0.9523
1418	7.05	0	A_G	0.9523
1394	7.174	14.85	B_U	0.9523
1346	7.43	17.12	B_U	0.9523
1334	7.494	0	A_G	0.9523
1307	7.652	0	A_G	0.9523
1292	7.741	93.02	B_U	0.9523
1278	7.826	0	A_G	0.9523
1264	7.909	4.885	B_U	0.9523
1258	7.952	0	A_G	0.9523
1233	8.11	0	A_G	0.9523
1220	8.199	8.514	B_U	0.9523
1200	8.335	0	A_G	0.9523
1196	8.359	73.97	B_U	0.9523
1153	8.67	0	A_G	0.9523
1144	8.739	22.03	B_U	0.9523
1143	8.753	0	A_G	0.9523
1111	9.005	35.52	B_U	0.9523
1026	9.75	16.24	B_U	0.9563
1025	9.752	0	A_G	0.9563
1002	9.979	0.8822	B_U	0.9563
941.8	10.62	0	A_G	0.9563
875.8	11.42	0.8176	B_U	0.9563
830.1	12.05	0	A_G	0.9563
817.5	12.23	139	B_U	0.9563
809.5	12.35	0	A_G	0.9563
804.7	12.43	25.94	B_U	0.9563
774.7	12.91	0	B_G	0.9563
773.3	12.93	0	A_G	0.9563
747	13.39	0.5719	A_U	0.9563
731.9	13.66	0	A_G	0.9563
721.4	13.86	0	B_G	0.9563
714	14.01	4.904	B_U	0.9563
712.1	14.04	0.2002	A_U	0.9563
691.1	14.47	0.307	A_U	0.9563
673.2	14.85	0	B_G	0.9563
659.7	15.16	8.047	B_U	0.9563
643.8	15.53	0	B_G	0.9563
633.6	15.78	0	A_G	0.9563
607.5	16.46	42.31	B_U	0.9563
588.4	16.99	0.8268	A_U	0.9563
582.2	17.18	56.57	B_U	0.9563
570.5	17.53	0	A_G	0.9563
559	17.89	0	B_G	0.9563
539.5	18.54	0	A_G	0.9563
525	19.05	125.7	B_U	0.9563
522.1	19.15	0.7898	A_U	0.9563
516.4	19.36	0	B_G	0.9563
515.6	19.39	0	A_G	0.9563
496.3	20.15	23.75	B_U	0.9563
495.1	20.2	0	A_G	0.9563
492.5	20.3	0.0012	A_U	0.9563
486.2	20.57	48.36	B_U	0.9563
476.5	20.99	0	B_G	0.9563
467.1	21.41	0.3396	A_U	0.9563
463.3	21.58	0	B_G	0.9563
455.1	21.98	0.2749	A_U	0.9563
450.8	22.18	0	A_G	0.9563
448.1	22.32	3.062	B_U	0.9563
417.9	23.93	0.138	A_U	0.9563
385.7	25.92	4.464	B_U	0.9563
376.8	26.54	0	B_G	0.9563
375.6	26.62	0	A_G	0.9563
348.7	28.68	0	B_G	0.9563
332.8	30.05	0.0127	A_U	0.9563
308.3	32.44	0	B_G	0.9563
289.7	34.51	0	A_G	0.9563
261.8	38.2	0	A_G	0.9563
255.5	39.15	0.016	A_U	0.9563
237.9	42.03	0	B_G	0.9563
187	53.49	0.2462	A_U	0.9563
166	60.23	0.178	B_U	0.9563
156.8	63.79	0	B_G	0.9563
139.6	71.64	0.0006	A_U	0.9563
84.28	118.7	0.0468	A_U	0.9563
80.62	124	0	B_G	0.9563
20.93	477.8	0.0068	A_U	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