NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3098	3.228	0.014	A₁	0.9844
3097	3.229	78.8	B₂	0.9844
3091	3.235	23.7	B₁	0.9844
3091	3.235	0	A₂	0.9844
3068	3.26	0.0111	A₁	0.9844
3066	3.261	54.6	B₁	0.9844
3065	3.263	23.7	B₂	0.9844
3064	3.264	0	A₂	0.9844
3062	3.266	0.0268	A₁	0.9844
3061	3.267	514	B₁	0.9844
3043	3.286	152	B₂	0.9844
3043	3.286	0	A₂	0.9844
3035	3.295	0.0305	A₁	0.9844
3034	3.296	129	B₂	0.9844
3029	3.302	11.4	B₁	0.9844
3029	3.302	0.0026	A₁	0.9844
3021	3.31	0	A₂	0.9844
3021	3.31	1.16	B₂	0.9844
1551	6.449	0	A₂	0.978
1549	6.458	0.0224	A₁	0.978
1547	6.463	32	B₂	0.978
1540	6.492	0.437	B₂	0.978
1534	6.518	0	A₂	0.978
1521	6.575	106	B₁	0.978
1518	6.589	0.0169	A₁	0.978
1511	6.619	1.12e+3	B₁	0.978
1509	6.626	0	A₂	0.978
1481	6.753	0.0183	A₁	0.978
1469	6.807	375	B₂	0.978
1462	6.839	17.9	B₁	0.978
1460	6.847	0	A₂	0.978
1448	6.908	0.0006	A₁	0.978
1435	6.97	31.6	B₂	0.978
1428	7.004	90.1	B₁	0.978
1413	7.077	0	A₂	0.978
1407	7.11	21.6	B₁	0.978
1388	7.207	0.0088	A₁	0.978
1377	7.264	33.7	B₂	0.978
1364	7.332	0.0298	A₁	0.978
1353	7.389	1.28e+3	B₁	0.978
1345	7.433	0.0068	A₁	0.978
1345	7.433	0	A₂	0.978
1333	7.504	961	B₁	0.978
1317	7.594	44	B₁	0.978
1303	7.677	0.0056	A₁	0.978
1294	7.731	149	B₂	0.978
1292	7.738	0	A₂	0.978
1286	7.774	0	A₂	0.978
1281	7.804	64.3	B₂	0.978
1262	7.926	0	A₂	0.978
1248	8.01	530	B₁	0.978
1248	8.013	0.001	A₁	0.978
1223	8.177	5.03	B₂	0.978
1220	8.196	138	B₁	0.978
1218	8.209	0.0011	A₁	0.978
1208	8.281	0	A₂	0.978
1195	8.371	98.4	B₂	0.978
1175	8.509	0	A₂	0.978
1172	8.531	24.9	B₁	0.978
1152	8.678	0	A₁	0.978
1150	8.693	186	B₁	0.978
1115	8.971	0	A₂	0.978
1109	9.014	0.607	B₂	0.978
1100	9.089	55.3	B₂	0.978
1090	9.177	0.0046	A₁	0.978
1084	9.226	42.5	B₁	0.9908
1055	9.478	0	A₂	0.9908
1032	9.69	0.0008	A₁	0.9908
1024	9.762	41.3	B₁	0.9908
1021	9.793	0.0017	A₁	0.9908
984.6	10.16	102	B₂	0.9908
950.7	10.52	4.34	B₂	0.9908
923.1	10.83	0.0448	B₂	0.9908
922.1	10.84	0	A₂	0.9908
921.7	10.85	0.0232	B₂	0.9908
921.4	10.85	1.03	A₁	0.9908
919.3	10.88	0	A₂	0.9908
874.9	11.43	0.0204	B₁	0.9908
874.6	11.43	14.7	A₁	0.9908
869.8	11.5	0.355	B₂	0.9908
841.4	11.88	31.7	B₁	0.9908
837.9	11.93	0	A₂	0.9908
836.2	11.96	0.0307	B₂	0.9908
820.2	12.19	0.0021	B₁	0.9908
811.8	12.32	0	A₂	0.9908
804.8	12.43	0.084	A₁	0.9908
790.9	12.64	148	A₁	0.9908
787.1	12.7	0.0514	B₂	0.9908
782.1	12.79	0	A₂	0.9908
781.7	12.79	0.109	B₁	0.9908
764.2	13.08	0.0405	B₂	0.9908
761.4	13.13	13.6	B₁	0.9908
759.3	13.17	0.499	A₁	0.9908
755.1	13.24	61.2	A₁	0.9908
737.7	13.56	0.0088	B₂	0.9908
729.5	13.71	0	A₂	0.9908
720	13.89	0	A₂	0.9908
710.1	14.08	23.6	A₁	0.9908
709.3	14.1	0.0013	B₁	0.9908
698.6	14.31	0.172	B₂	0.9908
686.2	14.57	0	A₂	0.9908
668	14.97	0.176	B₂	0.9908
664.3	15.05	39.7	A₁	0.9908
656.3	15.24	0.0535	B₂	0.9908
647.5	15.44	0.002	A₁	0.9908
635.7	15.73	0	A₂	0.9908
630.5	15.86	11.7	B₁	0.9908
590.4	16.94	0.007	A₁	0.9908
588.8	16.98	0.0038	B₁	0.9908
573.4	17.44	33.6	B₁	0.9908
568.8	17.58	0	A₂	0.9908
565.7	17.68	3.88	B₂	0.9908
556.2	17.98	0	A₂	0.9908
551.5	18.13	0	B₂	0.9908
546	18.31	1.1	B₂	0.9908
541.3	18.47	0.0051	B₂	0.9908
497.6	20.1	1.6	A₁	0.9908
493.6	20.26	0	A₂	0.9908
454	22.03	10.3	A₁	0.9908
454	22.03	0	A₂	0.9908
449.1	22.27	0.0004	B₁	0.9908
424	23.59	0.0004	A₁	0.9908
419.2	23.85	113	B₁	0.9908
407.1	24.56	0.351	A₁	0.9908
392.6	25.47	0.436	B₁	0.9908
335.6	29.8	0.002	B₂	0.9908
328.3	30.46	0	A₂	0.9908
316.7	31.58	30.3	B₁	0.9908
313.3	31.92	1.71	B₂	0.9908
312.2	32.03	1.3	A₁	0.9908
276.6	36.15	0.0251	B₁	0.9908
222.5	44.95	0	A₂	0.9908
218.9	45.68	0	A₁	0.9908
210	47.62	0	B₂	0.9908
173.6	57.6	0	A₂	0.9908
168.2	59.44	0.0066	A₁	0.9908
146	68.48	0	A₂	0.9908
139.6	71.62	0	B₁	0.9908
105.7	94.65	0.253	B₂	0.9908
73.17	136.7	0.982	A₁	0.9908
62.28	160.6	0.001	B₁	0.9908
47.78	209.3	0.0001	B₂	0.9908
34.85	286.9	0	A₂	0.9908
3.208	3117	0.112	A₁	0.9908

Vibrations

Note(s):

# bp86/4-31G 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