NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3095	3.231	26.7	A'	0.9597
3076	3.251	6.67	A'	0.9597
3069	3.258	37.8	A'	0.9597
3068	3.259	100	A'	0.9597
3068	3.26	121	A'	0.9597
3067	3.26	1.96	A'	0.9597
3067	3.261	30.6	A'	0.9597
3065	3.263	1.55	A'	0.9597
3054	3.274	0.942	A'	0.9597
3051	3.277	3.5	A'	0.9597
3051	3.278	4.92	A'	0.9597
3050	3.279	11.1	A'	0.9597
3049	3.279	2.43	A'	0.9597
3048	3.281	6.94	A'	0.9597
3047	3.281	4.54	A'	0.9597
3047	3.282	2.83	A'	0.9597
1632	6.126	7.8	A'	0.9691
1622	6.165	5.36	A'	0.9691
1615	6.193	12.3	A'	0.9691
1610	6.209	3.11	A'	0.9691
1606	6.228	3.16	A'	0.9691
1602	6.244	4.42	A'	0.9691
1593	6.279	2.26	A'	0.9691
1586	6.305	1.79	A'	0.9691
1574	6.352	1.41	A'	0.9691
1552	6.444	0.144	A'	0.9691
1521	6.577	0.462	A'	0.9691
1518	6.587	3.34	A'	0.9691
1505	6.644	0.802	A'	0.9691
1484	6.737	0.163	A'	0.9691
1484	6.739	0.0435	A'	0.9691
1466	6.821	2.44	A'	0.9691
1465	6.828	0.551	A'	0.9691
1460	6.85	0.353	A'	0.9691
1439	6.951	8.23	A'	0.9691
1433	6.979	0.12	A'	0.9691
1429	6.998	0.493	A'	0.9691
1418	7.053	3.05	A'	0.9691
1411	7.086	0.81	A'	0.9691
1404	7.123	2.81	A'	0.9691
1401	7.136	5.49	A'	0.9691
1392	7.185	0.0487	A'	0.9691
1385	7.221	5.95	A'	0.9691
1380	7.245	0.038	A'	0.9691
1370	7.3	0.0231	A'	0.9691
1368	7.312	6.02	A'	0.9691
1354	7.385	0.185	A'	0.9691
1337	7.478	2.78	A'	0.9691
1326	7.543	6.69	A'	0.9691
1312	7.623	4.51	A'	0.9691
1306	7.66	6.03	A'	0.9691
1299	7.699	4.63	A'	0.9691
1278	7.824	4.19	A'	0.9691
1275	7.843	3.57	A'	0.9691
1265	7.905	1.73	A'	0.9691
1241	8.058	6.33	A'	0.9691
1230	8.132	2.53	A'	0.9691
1220	8.194	0.705	A'	0.9691
1216	8.227	0.39	A'	0.9691
1206	8.294	0.136	A'	0.9691
1198	8.35	4.9	A'	0.9691
1179	8.484	7.07	A'	0.9691
1173	8.527	2.63	A'	0.9691
1166	8.576	0.532	A'	0.9691
1157	8.64	2.58	A'	0.9691
1149	8.705	2.63	A'	0.9691
1142	8.757	1.39	A'	0.9691
1138	8.79	1.17	A'	0.9691
1129	8.861	0.457	A'	0.9691
1089	9.186	3.56	A'	0.9691
1079	9.264	0.426	A'	0.9691
1071	9.341	0.623	A'	0.9794
1040	9.611	0.717	A'	0.9794
1022	9.789	4.45	A'	0.9794
989.1	10.11	0.623	A'	0.9794
957	10.45	0.0188	A"	0.9794
954.6	10.48	0.0048	A"	0.9794
954.3	10.48	0.356	A'	0.9794
952.4	10.5	0.0259	A"	0.9794
947.5	10.55	0.0774	A"	0.9794
943.6	10.6	1.09	A"	0.9794
933.5	10.71	0.0525	A"	0.9794
911.5	10.97	0.159	A'	0.9794
895.6	11.17	0.78	A'	0.9794
889.4	11.24	23.6	A"	0.9794
883	11.33	65.4	A"	0.9794
873.1	11.45	1.11	A"	0.9794
859.1	11.64	51.1	A"	0.9794
855.5	11.69	4.38	A'	0.9794
840.8	11.89	0.894	A'	0.9794
838.3	11.93	6.67	A"	0.9794
822.8	12.15	13.6	A"	0.9794
812.7	12.3	4.08	A"	0.9794
811.5	12.32	0.574	A'	0.9794
799.1	12.51	8.25	A"	0.9794
785.9	12.72	0.483	A"	0.9794
775.8	12.89	3.48	A"	0.9794
769.3	13	1.02	A"	0.9794
766.8	13.04	5.03	A'	0.9794
760.4	13.15	3.25	A"	0.9794
758.7	13.18	1.52	A'	0.9794
752.8	13.28	3.73	A"	0.9794
744.7	13.43	0.0169	A'	0.9794
742.8	13.46	1.71	A"	0.9794
707.1	14.14	0.441	A'	0.9794
706	14.16	10.3	A"	0.9794
693.9	14.41	1.03	A"	0.9794
686.9	14.56	0.99	A'	0.9794
680.3	14.7	0.183	A"	0.9794
651.4	15.35	0.0215	A'	0.9794
643.4	15.54	1.2	A'	0.9794
633.2	15.79	1.45	A"	0.9794
622.6	16.06	2.34	A"	0.9794
619.8	16.13	0.596	A'	0.9794
611.6	16.35	0.324	A"	0.9794
608.1	16.44	0.555	A'	0.9794
606.5	16.49	0.979	A"	0.9794
574.6	17.4	2.78	A"	0.9794
570.3	17.54	0.198	A'	0.9794
566.3	17.66	4.55	A"	0.9794
563	17.76	1.37	A'	0.9794
549.9	18.19	0.845	A"	0.9794
537.9	18.59	0.783	A"	0.9794
527.9	18.94	0.094	A'	0.9794
521.4	19.18	0.431	A"	0.9794
518.6	19.28	1.19	A'	0.9794
504	19.84	2.24	A'	0.9794
488.5	20.47	1.25	A'	0.9794
485.5	20.6	0.0017	A"	0.9794
474.2	21.09	0.167	A'	0.9794
450	22.22	0.112	A"	0.9794
448	22.32	0.243	A'	0.9794
433.8	23.05	0.019	A"	0.9794
415.6	24.06	0.661	A'	0.9794
403.8	24.76	1.4	A'	0.9794
373.8	26.76	0.0229	A"	0.9794
359.4	27.83	0.581	A'	0.9794
356.7	28.03	0.0454	A"	0.9794
344.3	29.04	3.09	A'	0.9794
343.3	29.13	1.81	A"	0.9794
331.5	30.16	0.389	A"	0.9794
298.6	33.49	0.0775	A"	0.9794
294.2	33.99	0.0206	A'	0.9794
275.3	36.33	0.966	A"	0.9794
274.1	36.48	0.614	A'	0.9794
244.5	40.89	1.24	A"	0.9794
227.2	44.02	0.0096	A"	0.9794
195.2	51.24	0.876	A'	0.9794
188.1	53.17	0.192	A"	0.9794
174.1	57.44	0.0005	A"	0.9794
162.1	61.68	0.0003	A"	0.9794
122.3	81.77	0.754	A"	0.9794
99.16	100.8	0.635	A"	0.9794
81.65	122.5	1.05	A"	0.9794
45.68	218.9	0.181	A"	0.9794
37.51	266.6	0.0397	A"	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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