NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1914	5.224	0	A_G	0.9097
1911	5.234	12.71	B_U	0.9097
1906	5.247	0.0265	B_U	0.9097
1897	5.272	0	A_G	0.9097
1889	5.295	0	A_G	0.9097
1860	5.377	7.022	B_U	0.9097
1762	5.675	19.33	B_U	0.9097
1762	5.675	0	A_G	0.9097
1693	5.906	0	A_G	0.9523
1693	5.907	36.58	B_U	0.9523
1488	6.723	28.47	B_U	0.9523
1484	6.74	0	A_G	0.9523
1468	6.813	0	A_G	0.9523
1455	6.874	10.19	B_U	0.9523
1435	6.97	99.61	B_U	0.9523
1423	7.027	0	A_G	0.9523
1409	7.096	0	A_G	0.9523
1363	7.335	13.83	B_U	0.9523
1347	7.425	0	A_G	0.9523
1299	7.701	6.261	B_U	0.9523
1263	7.916	0	A_G	0.9523
1223	8.18	2.873	B_U	0.9523
1219	8.204	138.9	B_U	0.9523
1201	8.324	0	A_G	0.9523
1190	8.404	0	A_G	0.9523
1189	8.411	34.37	B_U	0.9523
1115	8.97	0	A_G	0.9523
1104	9.054	0	A_G	0.9523
1099	9.098	1.228	B_U	0.9523
1096	9.127	5.492	B_U	0.9523
1064	9.395	0	A_G	0.9523
972.6	10.28	77.8	B_U	0.9563
969.9	10.31	0	A_G	0.9563
932.4	10.73	44.54	B_U	0.9563
914.8	10.93	0	A_G	0.9563
856.8	11.67	28.29	B_U	0.9563
806.3	12.4	0	A_G	0.9563
761.5	13.13	84.35	B_U	0.9563
731.1	13.68	269.4	B_U	0.9563
727.2	13.75	0.1914	A_U	0.9563
725.8	13.78	0	A_G	0.9563
725.4	13.79	0	B_G	0.9563
720.5	13.88	0	B_G	0.9563
702.8	14.23	0.458	A_U	0.9563
673.7	14.84	0	B_G	0.9563
640	15.62	0	A_G	0.9563
633.1	15.8	0.0523	A_U	0.9563
622.1	16.08	65.3	B_U	0.9563
613	16.31	0	A_G	0.9563
596.1	16.78	0	A_G	0.9563
594.4	16.82	8.767	B_U	0.9563
582.6	17.16	0	B_G	0.9563
582	17.18	0	A_G	0.9563
581.2	17.21	16.27	B_U	0.9563
539.6	18.53	0.0602	A_U	0.9563
531.6	18.81	0	A_G	0.9563
529.9	18.87	170.3	B_U	0.9563
521.1	19.19	2.617	B_U	0.9563
514.5	19.44	0	B_G	0.9563
511.6	19.55	0	A_G	0.9563
498.8	20.05	0.0677	A_U	0.9563
484	20.66	0	B_G	0.9563
473.2	21.13	462.9	B_U	0.9563
469.1	21.32	0.0048	A_U	0.9563
465.6	21.48	82.46	B_U	0.9563
463	21.6	0	A_G	0.9563
456.4	21.91	0	A_G	0.9563
453.3	22.06	0	B_G	0.9563
440.4	22.7	0	A_G	0.9563
437.1	22.88	0.0328	A_U	0.9563
437.1	22.88	60.04	B_U	0.9563
420.2	23.8	0	B_G	0.9563
409.8	24.4	0	A_G	0.9563
403.7	24.77	196.8	B_U	0.9563
394.5	25.35	0.0116	A_U	0.9563
366.3	27.3	0	B_G	0.9563
362.7	27.57	0.139	A_U	0.9563
327.5	30.53	0	A_G	0.9563
327.1	30.58	0.0138	A_U	0.9563
317.7	31.48	0	B_G	0.9563
302.6	33.05	1.665	B_U	0.9563
295.3	33.87	0	B_G	0.9563
263.5	37.95	0.0561	A_U	0.9563
229.6	43.55	0.0748	B_U	0.9563
228.4	43.79	0.1711	A_U	0.9563
216.6	46.17	0	B_G	0.9563
162.7	61.46	0.0401	A_U	0.9563
160.4	62.35	0	A_G	0.9563
153.7	65.05	0	B_G	0.9563
129.9	76.98	0	A_G	0.9563
106.9	93.59	0	B_G	0.9563
91.16	109.7	0.0163	A_U	0.9563
53.87	185.6	0.072	A_U	0.9563
52.58	190.2	0.032	B_U	0.9563
45.76	218.5	0	B_G	0.9563
16.38	610.4	0.0132	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