NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3084	3.243	61	A₁	0.9597
3082	3.245	79.3	B₂	0.9597
3064	3.263	9.15	A₁	0.9597
3062	3.266	0.232	B₂	0.9597
3040	3.289	18.7	A₁	0.9597
3036	3.293	194	A₁	0.9597
3034	3.295	121	B₂	0.9597
3029	3.302	11.8	A₁	0.9597
3021	3.31	23.3	B₂	0.9597
3009	3.323	0.13	B₂	0.9597
3007	3.326	0.437	A₁	0.9597
3006	3.327	131	B₂	0.9597
1594	6.273	22.9	A₁	0.9691
1578	6.339	4.3	B₂	0.9691
1560	6.409	67.7	A₁	0.9691
1535	6.513	19.4	A₁	0.9691
1533	6.523	194	B₂	0.9691
1497	6.679	0.0065	B₂	0.9691
1490	6.713	0.0214	A₁	0.9691
1475	6.781	61.7	B₂	0.9691
1459	6.855	92.9	B₂	0.9691
1444	6.925	15.1	A₁	0.9691
1421	7.038	4.72	B₂	0.9691
1397	7.157	9.97	A₁	0.9691
1374	7.277	19.6	B₂	0.9691
1366	7.319	28.2	A₁	0.9691
1332	7.509	1.1	B₂	0.9691
1332	7.51	0.471	A₁	0.9691
1307	7.652	174	A₁	0.9691
1279	7.821	448	A₁	0.9691
1275	7.841	118	B₂	0.9691
1232	8.118	10.1	A₁	0.9691
1231	8.125	61.8	B₂	0.9691
1208	8.278	3.35	A₁	0.9691
1201	8.329	7.38	B₂	0.9691
1175	8.509	69.2	B₂	0.9691
1168	8.562	3.22	A₁	0.9691
1150	8.699	14	A₁	0.9691
1128	8.864	47.8	A₁	0.9691
1125	8.891	24.5	B₂	0.9691
1095	9.136	2.32	B₂	0.9691
1078	9.277	0.488	A₁	0.9691
1061	9.422	40.3	B₂	0.9794
1051	9.517	8.54	A₁	0.9794
1033	9.68	38.8	A₁	0.9794
960.7	10.41	112	B₂	0.9794
933.1	10.72	36.2	B₂	0.9794
904.3	11.06	0	A₂	0.9794
895.8	11.16	0.0528	B₁	0.9794
889.2	11.25	0	A₂	0.9794
867.6	11.53	1.91	B₁	0.9794
866.2	11.54	7.21	A₁	0.9794
853.6	11.72	0	A₂	0.9794
820.3	12.19	0	A₂	0.9794
802.3	12.46	0	A₂	0.9794
787.3	12.7	45.6	B₁	0.9794
771.4	12.96	1.53	A₁	0.9794
758.6	13.18	15.3	B₂	0.9794
736.8	13.57	29.4	B₁	0.9794
734.8	13.61	0	A₂	0.9794
720.3	13.88	0	A₂	0.9794
713	14.03	11.8	B₁	0.9794
709.2	14.1	19.3	B₁	0.9794
698.6	14.31	19	B₂	0.9794
661.5	15.12	38.9	B₁	0.9794
651.9	15.34	0	A₂	0.9794
640.8	15.61	1.51	A₁	0.9794
619	16.16	0	A₂	0.9794
602.7	16.59	0.908	B₂	0.9794
558.5	17.9	1.16	B₁	0.9794
555.8	17.99	0	A₂	0.9794
551.9	18.12	7.37	B₂	0.9794
545.1	18.35	1.71	A₁	0.9794
511.9	19.54	0	A₂	0.9794
500.6	19.98	7.71	B₂	0.9794
481.9	20.75	4.5	B₁	0.9794
450.6	22.19	0.923	A₁	0.9794
423.5	23.61	1.32	B₁	0.9794
402.9	24.82	0	A₂	0.9794
396.6	25.22	0.624	B₂	0.9794
376.7	26.55	7.5	A₁	0.9794
332.7	30.05	12.4	A₁	0.9794
280.4	35.66	0	A₂	0.9794
276.7	36.14	0.828	B₁	0.9794
252.1	39.66	1.09	B₂	0.9794
196.4	50.91	0.297	B₁	0.9794
138.5	72.22	0	A₂	0.9794
129.6	77.17	0.54	B₁	0.9794
68.98	145	0	A₂	0.9794
45.2	221.2	0.0036	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