NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3082	3.244	39.4	A₁	0.9595
3073	3.254	2.15	A₁	0.9595
3073	3.254	75.1	B₂	0.9595
3063	3.265	11.2	B₂	0.9595
3057	3.271	20.6	A₁	0.9595
3055	3.273	0.685	A₁	0.9595
3053	3.276	4.12	B₂	0.9595
3052	3.277	0.407	A₁	0.9595
3050	3.279	26.9	B₂	0.9595
1607	6.222	4.3	A₁	0.9523
1579	6.332	11.3	B₂	0.9523
1566	6.387	3.88	A₁	0.9523
1552	6.444	5.18	B₂	0.9523
1517	6.594	3.56	A₁	0.9523
1481	6.753	0.105	B₂	0.9523
1432	6.982	2.54	B₂	0.9523
1431	6.99	6.12	A₁	0.9523
1421	7.036	14.8	A₁	0.9523
1417	7.059	3.84	B₂	0.9523
1387	7.209	0.523	A₁	0.9523
1374	7.278	6.76	B₂	0.9523
1340	7.461	4.33	B₂	0.9523
1319	7.584	2.51	A₁	0.9523
1272	7.865	4.06	B₂	0.9523
1253	7.979	1.98	B₂	0.9523
1252	7.989	4.24	A₁	0.9523
1238	8.075	0.915	A₁	0.9523
1203	8.309	4.6	B₂	0.9523
1181	8.469	6.22	B₂	0.9523
1148	8.707	1.87	B₂	0.9523
1142	8.754	0.318	A₁	0.9523
1117	8.951	7.71	A₁	0.9523
1107	9.03	0.541	B₂	0.9523
1071	9.334	3.48	A₁	0.9523
1006	9.944	2.54	A₁	0.9563
985.5	10.15	0.41	B₁	0.9563
977.2	10.23	0	A₂	0.9563
972.3	10.28	1.04	B₁	0.9563
966.8	10.34	2.25	B₂	0.9563
933.7	10.71	0	A₂	0.9563
903.3	11.07	41.4	B₁	0.9563
902.5	11.08	0	A₂	0.9563
838.1	11.93	51.1	B₁	0.9563
818.4	12.22	4.91	A₁	0.9563
807.3	12.39	0	A₂	0.9563
805.6	12.41	11.5	B₁	0.9563
796.4	12.56	7.8	A₁	0.9563
756	13.23	2.15	B₁	0.9563
747.5	13.38	1.08	B₂	0.9563
715.5	13.98	36.4	B₁	0.9563
679.8	14.71	0	A₂	0.9563
677.3	14.76	2.04	A₁	0.9563
601.1	16.64	2.23	B₁	0.9563
577.9	17.3	0.0005	A₁	0.9563
564	17.73	0.534	B₂	0.9563
518.7	19.28	0	A₂	0.9563
505.4	19.79	0.394	B₁	0.9563
500.8	19.97	0.0243	B₂	0.9563
500.6	19.97	0.0975	B₁	0.9563
495.9	20.17	0.817	A₁	0.9563
459	21.78	0.331	B₂	0.9563
401.3	24.92	0.502	A₁	0.9563
384.2	26.03	0	A₂	0.9563
350.5	28.53	0.0926	B₂	0.9563
259.7	38.51	2.61	B₁	0.9563
244.5	40.91	0	A₂	0.9563
208.6	47.94	4.8	B₁	0.9563
153.8	65.04	0	A₂	0.9563
99.27	100.7	0.186	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G scfcyc=256 freq
# guess=check geom=check

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