NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3100	3.226	32.7	A₁	0.9595
3088	3.238	33.6	B₂	0.9595
3081	3.246	2.68	A₁	0.9595
3077	3.25	55.5	B₂	0.9595
3069	3.258	47.2	A₁	0.9595
3062	3.265	19.1	A₁	0.9595
3061	3.267	0.0415	B₂	0.9595
3052	3.277	2.77	B₂	0.9595
3051	3.278	4.86	A₁	0.9595
3047	3.282	0.58	B₂	0.9595
1601	6.247	0.826	A₁	0.9523
1595	6.27	0.552	B₂	0.9523
1586	6.307	4.43	A₁	0.9523
1546	6.469	0.0141	B₂	0.9523
1513	6.611	1.77	A₁	0.9523
1488	6.719	7.12	B₂	0.9523
1453	6.882	14.2	B₂	0.9523
1435	6.968	3.61	A₁	0.9523
1412	7.081	0.634	B₂	0.9523
1409	7.096	0.991	A₁	0.9523
1335	7.489	2.21	A₁	0.9523
1327	7.533	0.0452	B₂	0.9523
1291	7.746	1.6	A₁	0.9523
1281	7.809	0.05	B₂	0.9523
1243	8.048	9.39	A₁	0.9523
1217	8.215	0.858	B₂	0.9523
1195	8.365	1.99	A₁	0.9523
1175	8.513	0.684	B₂	0.9523
1166	8.573	0.0267	A₁	0.9523
1156	8.65	0.236	A₁	0.9523
1141	8.761	1.27	B₂	0.9523
1086	9.206	0.861	A₁	0.9523
1037	9.647	3.63	B₂	0.9563
1034	9.672	0.582	A₁	0.9563
997.1	10.03	1.42	B₂	0.9563
986.1	10.14	0.0232	B₁	0.9563
985.6	10.15	0	A₂	0.9563
969.5	10.31	0	A₂	0.9563
948.2	10.55	4.23	B₁	0.9563
937	10.67	0	A₂	0.9563
869.5	11.5	11.1	B₁	0.9563
868.6	11.51	1.45	B₂	0.9563
865.6	11.55	0	A₂	0.9563
828.6	12.07	0.0698	A₁	0.9563
815.2	12.27	59.6	B₁	0.9563
785.8	12.73	0	A₂	0.9563
754.6	13.25	0	A₂	0.9563
734.7	13.61	74.8	B₁	0.9563
715.4	13.98	2.38	B₂	0.9563
713.7	14.01	1.4	B₁	0.9563
707	14.15	0.0614	A₁	0.9563
626.6	15.96	4.56	B₂	0.9563
592	16.89	0	A₂	0.9563
548.9	18.22	0.347	A₁	0.9563
532.5	18.78	0	A₂	0.9563
499.2	20.03	0.779	B₂	0.9563
497.4	20.11	3.88	B₁	0.9563
439.2	22.77	1.72	B₂	0.9563
429.5	23.28	5.59	B₁	0.9563
403.8	24.77	0.4	A₁	0.9563
393.2	25.43	0	A₂	0.9563
244.2	40.95	0.393	A₁	0.9563
239.6	41.73	0	A₂	0.9563
226.2	44.21	2.9	B₁	0.9563
99.71	100.3	0.666	B₁	0.9563
96.26	103.9	0	A₂	0.9563

Vibrations

Note(s):

# becke3lyp/chkbas scfcyc=512 guess=check geom=check freq

You are kindly asked to consider the following references for citation when using the database:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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