NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1722	5.806	24.72	A₁	0.9097
1722	5.807	0.5648	B₂	0.9097
1671	5.984	22.03	B₂	0.9523
1661	6.021	15	A₁	0.9523
1657	6.033	7.011	B₂	0.9523
1511	6.617	68.03	A₁	0.9523
1507	6.637	118.4	B₂	0.9523
1478	6.767	27.36	B₂	0.9523
1444	6.923	2.026	A₁	0.9523
1417	7.056	2.853	A₁	0.9523
1411	7.085	64.36	B₂	0.9523
1386	7.213	2.968	A₁	0.9523
1369	7.302	42.53	B₂	0.9523
1340	7.465	28.92	B₂	0.9523
1321	7.573	16.42	A₁	0.9523
1310	7.636	7.112	A₁	0.9523
1290	7.752	39.09	B₂	0.9523
1286	7.779	12.69	A₁	0.9523
1269	7.879	83.11	A₁	0.9523
1252	7.984	4.166	B₂	0.9523
1185	8.441	0.9269	A₁	0.9523
1174	8.515	0.1935	B₂	0.9523
1135	8.811	30.44	A₁	0.9523
1084	9.226	44.36	B₂	0.9523
1039	9.628	39.3	A₁	0.9563
1019	9.813	366.4	B₂	0.9563
1012	9.878	2.954	A₁	0.9563
989	10.11	229.4	B₂	0.9563
960.1	10.42	93.38	A₁	0.9563
938.9	10.65	0.0006	A₁	0.9563
900	11.11	68.38	B₂	0.9563
873.8	11.44	58.95	B₂	0.9563
824	12.14	4.957	B₂	0.9563
813.3	12.3	15.57	A₁	0.9563
761.6	13.13	43.54	A₁	0.9563
748.8	13.35	0.0455	B₁	0.9563
729.4	13.71	0	A₂	0.9563
695.9	14.37	0.0107	B₁	0.9563
686.6	14.57	1.506	A₁	0.9563
680.2	14.7	15.46	B₂	0.9563
646.7	15.46	0.1483	B₁	0.9563
633.7	15.78	10.46	A₁	0.9563
632	15.82	5.33	B₂	0.9563
629.7	15.88	0	A₂	0.9563
599.7	16.68	0.2641	B₁	0.9563
595	16.81	0	A₂	0.9563
572.1	17.48	4.89	B₁	0.9563
567.2	17.63	57.76	B₂	0.9563
566.5	17.65	39.53	A₁	0.9563
555.2	18.01	10.93	A₁	0.9563
546.6	18.3	0	A₂	0.9563
522.3	19.15	230.5	B₂	0.9563
518.8	19.27	2.946	B₁	0.9563
503.2	19.87	0	A₂	0.9563
489.6	20.42	168.2	B₂	0.9563
487.5	20.51	57.95	A₁	0.9563
469.3	21.31	0.5858	B₂	0.9563
462.2	21.64	0.0827	A₁	0.9563
438.8	22.79	7.008	B₁	0.9563
425.3	23.52	0.0018	B₁	0.9563
406.6	24.6	0	A₂	0.9563
399.8	25.01	0.0058	B₂	0.9563
394.5	25.35	1.447	A₁	0.9563
383.4	26.08	0.0965	B₁	0.9563
383.4	26.08	19.07	B₂	0.9563
376.1	26.59	0	A₂	0.9563
366.7	27.27	0.7932	A₁	0.9563
355.8	28.11	141.8	B₂	0.9563
352.7	28.36	104.9	A₁	0.9563
345.2	28.97	0.3711	B₁	0.9563
304.5	32.84	6.278	B₂	0.9563
294.8	33.92	0	A₂	0.9563
265.1	37.73	2.088	A₁	0.9563
243.1	41.14	15.84	B₁	0.9563
231.7	43.16	0	A₂	0.9563
192.7	51.89	1.166	B₁	0.9563
186.6	53.58	2.863	B₂	0.9563
145.6	68.69	0.128	A₁	0.9563
138.9	72.01	0.0843	B₁	0.9563
136.6	73.23	0	A₂	0.9563
79.53	125.7	0	A₂	0.9563
71.2	140.4	0.019	B₁	0.9563
38.48	259.8	0	A₂	0.9563
32.31	309.5	0.2916	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