NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3095	3.231	0	A₁'	0.9597
3093	3.233	28.4	E'	0.9597
3093	3.233	28.4	E'	0.9597
3079	3.248	0	A₁'	0.9597
3079	3.248	64.6	E'	0.9597
3079	3.248	64.6	E'	0.9597
3074	3.254	20.2	E'	0.9597
3074	3.254	20.2	E'	0.9597
3072	3.255	0	A₂'	0.9597
3066	3.261	35	E'	0.9597
3066	3.261	35	E'	0.9597
3066	3.261	0	A₂'	0.9597
3053	3.276	0	A₁'	0.9597
3052	3.276	0.36	E'	0.9597
3052	3.276	0.36	E'	0.9597
3049	3.28	8.12	E'	0.9597
3049	3.28	8.12	E'	0.9597
3049	3.28	0	A₂'	0.9597
1638	6.103	0	A₂'	0.9691
1627	6.146	0.0115	E'	0.9691
1627	6.146	0.0115	E'	0.9691
1607	6.225	0	A₂'	0.9691
1595	6.268	4.83	E'	0.9691
1595	6.268	4.83	E'	0.9691
1572	6.36	0	A₁'	0.9691
1569	6.372	0.0785	E'	0.9691
1569	6.372	0.0784	E'	0.9691
1511	6.617	38.3	E'	0.9691
1511	6.617	38.3	E'	0.9691
1488	6.719	0	A₁'	0.9691
1471	6.797	2.01	E'	0.9691
1471	6.797	2.01	E'	0.9691
1446	6.914	0	A₁'	0.9691
1443	6.931	0	A₂'	0.9691
1434	6.975	4.92	E'	0.9691
1434	6.975	4.92	E'	0.9691
1398	7.153	0	A₁'	0.9691
1392	7.186	0.038	E'	0.9691
1392	7.186	0.038	E'	0.9691
1362	7.343	2.39	E'	0.9691
1362	7.343	2.39	E'	0.9691
1344	7.438	0	A₂'	0.9691
1326	7.539	0	A₁'	0.9691
1324	7.553	5.41	E'	0.9691
1324	7.553	5.41	E'	0.9691
1308	7.643	3.09	E'	0.9691
1308	7.643	3.09	E'	0.9691
1287	7.768	0	A₁'	0.9691
1267	7.89	0	A₂'	0.9691
1226	8.158	2.15	E'	0.9691
1226	8.158	2.15	E'	0.9691
1225	8.163	0	A₂'	0.9691
1211	8.255	0	A₁'	0.9691
1211	8.256	1.86	E'	0.9691
1211	8.256	1.86	E'	0.9691
1185	8.439	17.4	E'	0.9691
1185	8.439	17.4	E'	0.9691
1152	8.679	0.779	E'	0.9691
1152	8.679	0.779	E'	0.9691
1152	8.681	0	A₁'	0.9691
1133	8.828	0	A₂'	0.9691
1124	8.897	0.913	E'	0.9691
1124	8.897	0.913	E'	0.9691
1027	9.741	4.9	E'	0.9794
1027	9.741	4.9	E'	0.9794
1026	9.748	0	A₁'	0.9794
1004	9.96	1.73	E'	0.9794
1004	9.96	1.73	E'	0.9794
967.8	10.33	0	A₁"	0.9794
967.8	10.33	0	E"	0.9794
967.8	10.33	0	E"	0.9794
936.7	10.68	10.1	A₂"	0.9794
935.4	10.69	0	E"	0.9794
935.4	10.69	0	E"	0.9794
935.1	10.69	0	A₂'	0.9794
900.1	11.11	0.579	E'	0.9794
900.1	11.11	0.579	E'	0.9794
890.8	11.23	0	E"	0.9794
890.8	11.23	0	E"	0.9794
880.4	11.36	0	A₁"	0.9794
870.8	11.48	106	A₂"	0.9794
849.3	11.77	0	E"	0.9794
849.3	11.77	0	E"	0.9794
843	11.86	0	A₁"	0.9794
831.9	12.02	0	E"	0.9794
831.9	12.02	0	E"	0.9794
824.2	12.13	0	A₂'	0.9794
820	12.2	0	A₁'	0.9794
784.3	12.75	0.006	E'	0.9794
784.3	12.75	0.006	E'	0.9794
767.9	13.02	0	A₁"	0.9794
756.2	13.22	0	E"	0.9794
756.2	13.22	0	E"	0.9794
744.5	13.43	89.3	A₂"	0.9794
744.3	13.43	0	E"	0.9794
744.3	13.43	0	E"	0.9794
740.5	13.5	0	A₁"	0.9794
708.2	14.12	0	A₁'	0.9794
683.3	14.64	0	E"	0.9794
683.3	14.64	0	E"	0.9794
639.2	15.64	0.533	E'	0.9794
639.2	15.64	0.533	E'	0.9794
622.4	16.07	0	A₂'	0.9794
619.7	16.14	0	A₁'	0.9794
617.5	16.19	5.05	E'	0.9794
617.5	16.19	5.05	E'	0.9794
546.4	18.3	0	E"	0.9794
546.4	18.3	0	E"	0.9794
543.9	18.38	4.53	E'	0.9794
543.9	18.38	4.53	E'	0.9794
543.9	18.39	0	A₁"	0.9794
495	20.2	0	A₂'	0.9794
477.5	20.94	21.2	A₂"	0.9794
467.3	21.4	0	E"	0.9794
467.3	21.4	0	E"	0.9794
455.4	21.96	3.47	E'	0.9794
455.4	21.96	3.47	E'	0.9794
443.3	22.56	0	E"	0.9794
443.3	22.56	0	E"	0.9794
401.8	24.89	0.112	A₂"	0.9794
319.3	31.32	0	E"	0.9794
319.3	31.32	0	E"	0.9794
279.7	35.76	0.405	E'	0.9794
279.7	35.76	0.405	E'	0.9794
266.2	37.57	0	A₁'	0.9794
265.9	37.61	0	A₂'	0.9794
256.4	39	0	A₁"	0.9794
223.9	44.66	0.666	A₂"	0.9794
209.1	47.83	0	E"	0.9794
209.1	47.83	0	E"	0.9794
110.8	90.25	0	E"	0.9794
110.8	90.25	0	E"	0.9794
110.7	90.37	0.008	E'	0.9794
110.7	90.37	0.008	E'	0.9794
48.89	204.5	0	A₁"	0.9794
46.18	216.5	0.601	A₂"	0.9794
14.33	697.7	0	E"	0.9794
14.33	697.7	0	E"	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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