NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3078	3.249	42.5	A₁	0.9597
3075	3.252	36	A₁	0.9597
3074	3.253	53	B₂	0.9597
3065	3.263	32.9	B₂	0.9597
3062	3.266	30.2	A₁	0.9597
3061	3.267	2.55	B₂	0.9597
3053	3.276	0	A₁	0.9597
3052	3.277	0.552	A₁	0.9597
3051	3.277	0.0639	B₂	0.9597
3049	3.28	23.4	B₂	0.9597
3048	3.28	0.334	A₁	0.9597
3046	3.283	0.0205	B₂	0.9597
1635	6.116	0.0011	B₂	0.9691
1621	6.17	0.952	B₂	0.9691
1617	6.186	1.66	B₂	0.9691
1607	6.222	1.74	A₁	0.9691
1603	6.24	6.1	A₁	0.9691
1582	6.321	0.0531	A₁	0.9691
1508	6.631	4.12	A₁	0.9691
1490	6.711	9.16	B₂	0.9691
1468	6.81	2.4	B₂	0.9691
1446	6.914	54.2	A₁	0.9691
1440	6.942	0.191	B₂	0.9691
1426	7.011	16	A₁	0.9691
1409	7.098	1.74	A₁	0.9691
1403	7.127	0.761	A₁	0.9691
1366	7.318	0.184	B₂	0.9691
1360	7.355	0.0435	A₁	0.9691
1340	7.462	1.15	A₁	0.9691
1330	7.52	1.17	B₂	0.9691
1264	7.913	0.244	A₁	0.9691
1252	7.986	6.6	B₂	0.9691
1228	8.141	0.29	B₂	0.9691
1212	8.253	0.448	B₂	0.9691
1206	8.292	3.29	B₂	0.9691
1190	8.402	1.21	A₁	0.9691
1174	8.515	1.04	A₁	0.9691
1153	8.674	0.614	B₂	0.9691
1151	8.692	0.018	A₁	0.9691
1133	8.825	0.0729	B₂	0.9691
1088	9.193	3.35	B₂	0.9691
1081	9.254	1.05	A₁	0.9691
1048	9.541	2.23	A₁	0.9794
1032	9.688	3.43	A₁	0.9794
1021	9.791	0.657	B₂	0.9794
966.4	10.35	0	A₂	0.9794
957.2	10.45	1.07	B₁	0.9794
947	10.56	0	A₂	0.9794
934.8	10.7	0.171	B₂	0.9794
934.4	10.7	4.02	B₁	0.9794
922.7	10.84	0.527	A₁	0.9794
900.2	11.11	0.108	B₁	0.9794
899.4	11.12	0	A₂	0.9794
888.7	11.25	0	A₂	0.9794
875.3	11.43	23.3	B₁	0.9794
868.5	11.51	1.06	B₂	0.9794
848.1	11.79	0	A₂	0.9794
828	12.08	51.5	B₁	0.9794
799.1	12.51	1.17	A₁	0.9794
782.2	12.78	0	A₂	0.9794
775.8	12.89	28.1	B₁	0.9794
762.9	13.11	0.126	A₁	0.9794
757.4	13.2	0	A₂	0.9794
747.8	13.37	38.8	B₁	0.9794
727.8	13.74	0	A₂	0.9794
683.6	14.63	0.739	B₂	0.9794
670	14.93	0.0297	A₁	0.9794
626.2	15.97	2.13	B₁	0.9794
625.4	15.99	0	A₂	0.9794
602.4	16.6	5.19	A₁	0.9794
584.2	17.12	0.695	B₂	0.9794
552.3	18.11	0	A₂	0.9794
550.8	18.15	5.44	A₁	0.9794
537.7	18.6	0.001	B₂	0.9794
495.2	20.19	0.137	B₂	0.9794
477.9	20.93	7.74	B₁	0.9794
463.3	21.58	0.387	B₁	0.9794
455.3	21.96	0	A₂	0.9794
451.8	22.13	0.508	A₁	0.9794
414	24.16	0.0028	B₁	0.9794
329.3	30.37	1.39	B₁	0.9794
312.1	32.04	0.475	B₂	0.9794
285.5	35.03	0.0047	A₁	0.9794
279.1	35.83	0	A₂	0.9794
210.3	47.55	0	A₂	0.9794
172.2	58.09	1.62	B₁	0.9794
163.3	61.22	0.255	B₁	0.9794
140.5	71.19	0.054	B₂	0.9794
81.6	122.6	0	A₂	0.9794
61.53	162.5	0.707	B₁	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