NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3113	3.212	38.8	A'	0.9597
3109	3.217	41	A'	0.9597
3106	3.22	1.14	A'	0.9597
3100	3.226	2.92	A'	0.9597
3093	3.233	12.3	A'	0.9597
3091	3.235	4.03	A'	0.9597
3085	3.242	5.82	A'	0.9597
3081	3.246	0.535	A'	0.9597
3079	3.248	32.7	A'	0.9597
3078	3.249	39.1	A'	0.9597
3074	3.253	34.4	A'	0.9597
3070	3.257	11.1	A'	0.9597
3066	3.261	29.8	A'	0.9597
3061	3.267	16.9	A'	0.9597
3055	3.274	20.2	A'	0.9597
3054	3.274	13	A'	0.9597
3053	3.276	0.932	A'	0.9597
3050	3.279	0.918	A'	0.9597
3049	3.28	5.46	A'	0.9597
3045	3.284	6.93	A'	0.9597
1633	6.124	3.06	A'	0.9691
1624	6.156	0.497	A'	0.9691
1623	6.16	3.94	A'	0.9691
1616	6.188	1.36	A'	0.9691
1613	6.198	1.27	A'	0.9691
1602	6.244	1.31	A'	0.9691
1592	6.281	1.15	A'	0.9691
1576	6.344	2.05	A'	0.9691
1565	6.389	3.21	A'	0.9691
1555	6.43	3.85	A'	0.9691
1534	6.518	1.81	A'	0.9691
1525	6.56	0.165	A'	0.9691
1513	6.609	1.73	A'	0.9691
1491	6.708	0.752	A'	0.9691
1484	6.737	8.26	A'	0.9691
1472	6.795	19.8	A'	0.9691
1447	6.911	7.68	A'	0.9691
1439	6.949	3.55	A'	0.9691
1430	6.991	4.57	A'	0.9691
1425	7.016	0.1	A'	0.9691
1416	7.061	0.746	A'	0.9691
1394	7.175	0.0966	A'	0.9691
1391	7.189	0.646	A'	0.9691
1375	7.273	0.81	A'	0.9691
1369	7.307	0.818	A'	0.9691
1358	7.363	0.729	A'	0.9691
1358	7.366	6.44	A'	0.9691
1345	7.436	0.241	A'	0.9691
1339	7.468	0.262	A'	0.9691
1313	7.618	0.946	A'	0.9691
1308	7.643	0.204	A'	0.9691
1284	7.788	5.94	A'	0.9691
1279	7.818	11.4	A'	0.9691
1269	7.882	5.97	A'	0.9691
1259	7.94	10	A'	0.9691
1253	7.978	0.513	A'	0.9691
1238	8.079	0.826	A'	0.9691
1231	8.121	1.07	A'	0.9691
1227	8.147	4.07	A'	0.9691
1223	8.176	2.95	A'	0.9691
1207	8.283	0.206	A'	0.9691
1201	8.326	1.39	A'	0.9691
1187	8.428	0.627	A'	0.9691
1173	8.522	7.87	A'	0.9691
1171	8.539	0.827	A'	0.9691
1159	8.63	0.135	A'	0.9691
1153	8.671	0.989	A'	0.9691
1148	8.712	0.184	A'	0.9691
1140	8.772	1.45	A'	0.9691
1130	8.849	0.631	A'	0.9691
1122	8.91	1.54	A'	0.9691
1069	9.351	0.0289	A'	0.9794
1048	9.544	2.2	A'	0.9794
1042	9.601	2.57	A'	0.9794
1021	9.794	2.28	A'	0.9794
969.1	10.32	0.0067	A"	0.9794
965.3	10.36	0.084	A"	0.9794
955.7	10.46	0.162	A'	0.9794
947	10.56	0.296	A"	0.9794
941.7	10.62	3.3	A"	0.9794
938.1	10.66	1.16	A"	0.9794
931.2	10.74	0.0603	A"	0.9794
922.5	10.84	0.274	A"	0.9794
919.5	10.88	0.949	A'	0.9794
910.4	10.98	1.01	A"	0.9794
900.4	11.11	0.0633	A"	0.9794
894.2	11.18	0.742	A'	0.9794
888.4	11.26	7.71	A"	0.9794
871.9	11.47	1.43	A'	0.9794
863.8	11.58	45.7	A"	0.9794
862.8	11.59	0.172	A'	0.9794
860	11.63	3.32	A"	0.9794
844.4	11.84	33.7	A'	0.9794
841.4	11.88	0.781	A"	0.9794
841.1	11.89	3.99	A'	0.9794
824.9	12.12	5.86	A"	0.9794
819.8	12.2	15.2	A"	0.9794
808.8	12.36	22.8	A"	0.9794
804.5	12.43	32	A"	0.9794
795	12.58	1.08	A'	0.9794
793.8	12.6	11.4	A"	0.9794
785.7	12.73	0.0027	A"	0.9794
780.6	12.81	0.384	A'	0.9794
759.6	13.16	30.1	A"	0.9794
755.4	13.24	6.45	A"	0.9794
746.8	13.39	23.7	A"	0.9794
742.9	13.46	18.7	A"	0.9794
722.9	13.83	3.02	A"	0.9794
720.2	13.89	13	A'	0.9794
707.8	14.13	3.25	A'	0.9794
691	14.47	1.07	A"	0.9794
669.9	14.93	5.15	A'	0.9794
652.6	15.32	0.0833	A"	0.9794
624.9	16	1.47	A'	0.9794
611.6	16.35	0.391	A'	0.9794
605.7	16.51	1.05	A"	0.9794
600	16.67	0.299	A"	0.9794
599.7	16.67	10.5	A'	0.9794
567.9	17.61	3.95	A'	0.9794
561.1	17.82	0.292	A"	0.9794
542.8	18.42	3.69	A'	0.9794
537.8	18.59	0.164	A"	0.9794
531.6	18.81	13.6	A'	0.9794
520.9	19.2	1.33	A"	0.9794
520.4	19.22	32.5	A'	0.9794
514.1	19.45	0.348	A"	0.9794
501.4	19.95	5.76	A'	0.9794
488.2	20.48	0.349	A'	0.9794
474.4	21.08	1.27	A"	0.9794
471.2	21.22	6.27	A"	0.9794
470.1	21.27	0.396	A'	0.9794
445.3	22.46	0.64	A'	0.9794
435.3	22.97	0.854	A"	0.9794
414.1	24.15	0.574	A'	0.9794
399.9	25	1.97	A"	0.9794
384.3	26.02	0.124	A"	0.9794
348.2	28.72	0.0694	A"	0.9794
333.6	29.98	1.34	A'	0.9794
323.4	30.92	1.34	A'	0.9794
294.3	33.98	1.11	A"	0.9794
268.6	37.23	2.76	A"	0.9794
246.8	40.52	0.523	A'	0.9794
235.8	42.41	0.78	A"	0.9794
225	44.43	1.52	A"	0.9794
190.1	52.6	0.11	A"	0.9794
177.9	56.21	0.112	A"	0.9794
174	57.46	0.0499	A'	0.9794
146.1	68.46	0.0099	A'	0.9794
113.8	87.85	0.214	A"	0.9794
101.1	98.88	0.327	A"	0.9794
77.14	129.6	0.0649	A"	0.9794
66.04	151.4	0.117	A'	0.9794
53.25	187.8	0.0011	A"	0.9794
46.76	213.9	0.0019	A"	0.9794
25.51	391.9	0.008	A"	0.9794
17.21	581.1	0.0534	A"	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