NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3116	3.209	33.8	A'	0.9595
3104	3.222	26.8	A'	0.9595
3094	3.232	0.111	A'	0.9595
3092	3.234	38.4	A'	0.9595
3089	3.238	0.335	A'	0.9595
3083	3.243	70	A'	0.9595
3080	3.247	45.7	A'	0.9595
3075	3.252	15.1	A'	0.9595
3071	3.257	3.02	A'	0.9595
3069	3.258	22.4	A'	0.9595
3068	3.259	63.6	A'	0.9595
3068	3.26	0.843	A'	0.9595
3061	3.267	13.2	A'	0.9595
3055	3.274	28.8	A'	0.9595
3053	3.276	2.62	A'	0.9595
3052	3.276	1.02	A'	0.9595
3051	3.278	4.66	A'	0.9595
3049	3.28	6.45	A'	0.9595
3047	3.282	0.448	A'	0.9595
3045	3.284	6.52	A'	0.9595
1607	6.221	3.99	A'	0.9523
1603	6.24	3.06	A'	0.9523
1600	6.25	2.34	A'	0.9523
1594	6.275	0.205	A'	0.9523
1589	6.292	0.75	A'	0.9523
1581	6.326	1.56	A'	0.9523
1574	6.351	0.319	A'	0.9523
1554	6.435	0.999	A'	0.9523
1534	6.519	0.348	A'	0.9523
1534	6.52	5.29	A'	0.9523
1532	6.528	1.06	A'	0.9523
1494	6.692	7.72	A'	0.9523
1482	6.748	0.192	A'	0.9523
1477	6.77	30.2	A'	0.9523
1466	6.82	1.11	A'	0.9523
1453	6.884	17.5	A'	0.9523
1440	6.946	15	A'	0.9523
1427	7.007	2.43	A'	0.9523
1424	7.024	1.13	A'	0.9523
1420	7.042	0.121	A'	0.9523
1413	7.075	1.7	A'	0.9523
1388	7.204	0.224	A'	0.9523
1375	7.271	0.0115	A'	0.9523
1370	7.302	0.22	A'	0.9523
1351	7.402	5.06	A'	0.9523
1342	7.453	3.61	A'	0.9523
1340	7.463	3.64	A'	0.9523
1332	7.51	1.65	A'	0.9523
1322	7.562	2.49	A'	0.9523
1304	7.668	2.28	A'	0.9523
1293	7.732	0.379	A'	0.9523
1290	7.754	1.21	A'	0.9523
1283	7.795	0.0088	A'	0.9523
1276	7.84	2.42	A'	0.9523
1264	7.908	2.99	A'	0.9523
1259	7.942	3.49	A'	0.9523
1237	8.083	13.3	A'	0.9523
1228	8.142	3	A'	0.9523
1223	8.177	1.42	A'	0.9523
1215	8.228	6.42	A'	0.9523
1209	8.268	1.22	A'	0.9523
1203	8.31	0.418	A'	0.9523
1187	8.424	3.41	A'	0.9523
1178	8.489	2.4	A'	0.9523
1174	8.52	0.415	A'	0.9523
1169	8.554	0.0699	A'	0.9523
1159	8.63	1.05	A'	0.9523
1151	8.691	0.951	A'	0.9523
1145	8.73	7.63	A'	0.9523
1127	8.872	1.54	A'	0.9523
1102	9.074	0.855	A'	0.9523
1065	9.394	0.376	A'	0.9523
1036	9.654	2.6	A'	0.9563
1027	9.733	1.71	A'	0.9563
1005	9.947	1.81	A'	0.9563
987.5	10.13	0.0072	A"	0.9563
985.6	10.15	0.0091	A"	0.9563
972	10.29	0.0249	A"	0.9563
969.8	10.31	1.4	A"	0.9563
963.7	10.38	0.204	A'	0.9563
957.5	10.44	0.847	A"	0.9563
954	10.48	3.07	A"	0.9563
945.1	10.58	0.312	A"	0.9563
942.3	10.61	3.87	A"	0.9563
924.8	10.81	0.444	A'	0.9563
899.9	11.11	5.93	A"	0.9563
892.8	11.2	0.416	A'	0.9563
888.8	11.25	0.522	A"	0.9563
880.4	11.36	106	A"	0.9563
878.2	11.39	10.8	A"	0.9563
876.1	11.41	0.666	A'	0.9563
866.8	11.54	0.355	A"	0.9563
861.4	11.61	25.7	A'	0.9563
846.4	11.81	0.0953	A'	0.9563
843.8	11.85	0.0396	A"	0.9563
821	12.18	1.22	A"	0.9563
817.6	12.23	29	A"	0.9563
804.8	12.43	19.7	A"	0.9563
792.7	12.61	17.7	A"	0.9563
788.2	12.69	0.119	A'	0.9563
779.1	12.83	0.0663	A"	0.9563
770.9	12.97	0.791	A"	0.9563
768.1	13.02	4.67	A'	0.9563
754.9	13.25	0.364	A"	0.9563
752.3	13.29	0.886	A'	0.9563
743.9	13.44	20.5	A"	0.9563
742.3	13.47	49.6	A"	0.9563
732.2	13.66	13.5	A"	0.9563
728.5	13.73	2.62	A'	0.9563
711	14.06	1.3	A'	0.9563
698.4	14.32	17.5	A'	0.9563
698.2	14.32	5	A"	0.9563
664	15.06	0.989	A"	0.9563
651.1	15.36	1.15	A'	0.9563
631.6	15.83	1.11	A'	0.9563
609.7	16.4	13.1	A'	0.9563
601.3	16.63	0.959	A"	0.9563
592.6	16.87	1.25	A"	0.9563
577.4	17.32	1.63	A'	0.9563
553	18.08	1.56	A'	0.9563
550.1	18.18	2.6	A"	0.9563
537.5	18.61	0.0656	A"	0.9563
530.4	18.85	1.62	A'	0.9563
520.6	19.21	2.2	A"	0.9563
517.4	19.33	13.1	A'	0.9563
514.2	19.45	0.736	A"	0.9563
502.2	19.91	0.22	A'	0.9563
485.3	20.61	4.84	A'	0.9563
466.8	21.42	9.37	A"	0.9563
455.6	21.95	1.02	A"	0.9563
454	22.03	0.633	A'	0.9563
443.6	22.54	2.88	A'	0.9563
429	23.31	5.45	A"	0.9563
406.3	24.61	3.41	A'	0.9563
399.9	25.01	1.63	A"	0.9563
385.3	25.95	0.173	A"	0.9563
364.5	27.43	1.79	A'	0.9563
351.1	28.49	0.024	A"	0.9563
306.8	32.59	1.44	A'	0.9563
292.8	34.15	0.344	A"	0.9563
283.7	35.25	0.587	A"	0.9563
246.8	40.52	1.21	A"	0.9563
233.6	42.81	0.0563	A'	0.9563
225.2	44.4	1.14	A"	0.9563
199.1	50.22	2.06	A"	0.9563
174.9	57.16	0.136	A'	0.9563
156.2	64.02	0.167	A"	0.9563
140.1	71.36	0.0019	A"	0.9563
134.8	74.16	0.0485	A'	0.9563
106.3	94.1	0.547	A"	0.9563
85.11	117.5	0.242	A"	0.9563
64.22	155.7	0.0038	A"	0.9563
62.27	160.6	0.0922	A'	0.9563
45.09	221.8	0.0009	A"	0.9563
27.16	368.2	0.0088	A"	0.9563
17.51	571	0.0719	A"	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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