NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3091	3.235	0.0008	A₁	0.9595
3091	3.235	6.46	B₁	0.9595
3076	3.251	0	A₂	0.9595
3076	3.251	4.202	B₂	0.9595
2993	3.341	4.595	A₁	0.9595
2993	3.341	20.95	B₂	0.9595
2966	3.372	9.46	A₁	0.9595
2966	3.372	11.55	B₂	0.9595
2963	3.375	16.2	B₁	0.9595
2963	3.375	0	A₂	0.9595
2935	3.407	25.31	A₁	0.9595
2935	3.407	9.128	B₂	0.9595
2869	3.486	0	A₂	0.9595
2868	3.486	1.207	B₁	0.9595
2866	3.489	10.31	A₁	0.9595
2866	3.49	14.04	B₂	0.9595
1579	6.334	0.0495	A₁	0.9523
1498	6.674	27.9	B₁	0.9523
1485	6.733	179	B₂	0.9523
1475	6.779	12.3	A₁	0.9523
1475	6.78	0.4913	B₂	0.9523
1454	6.877	0	A₂	0.9523
1449	6.903	13.99	B₂	0.9523
1445	6.922	13.43	A₁	0.9523
1444	6.924	0	A₂	0.9523
1432	6.981	36.89	B₁	0.9523
1407	7.106	0	A₂	0.9523
1401	7.136	37.42	B₂	0.9523
1384	7.224	0.7922	A₁	0.9523
1368	7.31	12.09	B₁	0.9523
1359	7.358	0	A₂	0.9523
1350	7.406	0.3256	A₁	0.9523
1341	7.455	12.31	B₁	0.9523
1340	7.464	10.15	B₂	0.9523
1313	7.616	0	A₂	0.9523
1310	7.635	5.76	B₁	0.9523
1295	7.724	1.127	A₁	0.9523
1251	7.993	42.27	B₂	0.9523
1241	8.058	0.439	A₁	0.9523
1226	8.156	16.8	B₂	0.9523
1202	8.319	0	A₂	0.9523
1191	8.396	208.3	B₁	0.9523
1184	8.449	38.33	B₁	0.9523
1184	8.449	0	A₂	0.9523
1167	8.568	1.084	A₁	0.9523
1157	8.64	6.075	B₁	0.9523
1138	8.787	18.04	B₁	0.9523
1134	8.815	0	A₂	0.9523
1119	8.933	0.0188	A₁	0.9523
1114	8.974	0	A₂	0.9523
1054	9.491	4.4	A₁	0.9563
1052	9.504	3.397	B₂	0.9563
1026	9.75	0	A₂	0.9563
1021	9.79	4.511	B₁	0.9563
993.4	10.07	0	A₂	0.9563
989	10.11	0.1148	B₂	0.9563
972.1	10.29	0.0651	B₂	0.9563
898.1	11.13	17.11	B₁	0.9563
880.5	11.36	0.2148	B₂	0.9563
879	11.38	0.5775	A₁	0.9563
873.2	11.45	1.887	B₁	0.9563
856.4	11.68	12.87	A₁	0.9563
848.2	11.79	0	A₂	0.9563
822.9	12.15	40.58	A₁	0.9563
818.5	12.22	0.3684	B₂	0.9563
797	12.55	0.096	B₁	0.9563
780.8	12.81	1.735	B₂	0.9563
707.3	14.14	5.488	B₂	0.9563
690.5	14.48	0	A₂	0.9563
647.9	15.43	3.649	A₁	0.9563
615.8	16.24	0	A₂	0.9563
563.7	17.74	0.0976	A₁	0.9563
548.3	18.24	0.969	B₂	0.9563
523.9	19.09	2.371	B₁	0.9563
509.9	19.61	1.347	A₁	0.9563
475.2	21.04	0.0714	B₂	0.9563
454.4	22.01	2.968	B₁	0.9563
453.7	22.04	0	A₂	0.9563
432.5	23.12	1.163	B₂	0.9563
413.1	24.21	0	A₂	0.9563
384.7	25.99	0.0353	A₁	0.9563
321	31.15	0.7564	B₂	0.9563
318.8	31.36	1.258	B₁	0.9563
294.7	33.94	0	A₂	0.9563
265.2	37.7	3.025	A₁	0.9563
199.9	50.03	0.2342	B₂	0.9563
165.6	60.4	4.335	A₁	0.9563
122.1	81.93	0.9816	B₁	0.9563
85.42	117.1	0.1965	A₁	0.9563
79.94	125.1	0	A₂	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=1) guess=check geom=check

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