NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3117	3.208	9.86	A'	0.9595
3101	3.225	8.41	A'	0.9595
3088	3.238	20.2	A'	0.9595
3083	3.243	53.8	A'	0.9595
3077	3.25	43.8	A'	0.9595
3070	3.257	90.8	A'	0.9595
3070	3.258	3.33	A'	0.9595
3070	3.258	106	A'	0.9595
3069	3.258	1.73	A'	0.9595
3068	3.26	13.5	A'	0.9595
3061	3.267	6.54	A'	0.9595
3053	3.276	3.59	A'	0.9595
3051	3.278	3.27	A'	0.9595
3050	3.279	3.52	A'	0.9595
3049	3.28	11.5	A'	0.9595
3048	3.281	7.09	A'	0.9595
3048	3.281	4.37	A'	0.9595
3046	3.283	17.2	A'	0.9595
3045	3.284	12.7	A'	0.9595
3044	3.285	0.445	A'	0.9595
1610	6.21	3.07	A'	0.9523
1607	6.222	2.15	A'	0.9523
1600	6.251	3.72	A'	0.9523
1599	6.255	0.597	A'	0.9523
1590	6.29	0.939	A'	0.9523
1586	6.306	0.21	A'	0.9523
1579	6.332	0.126	A'	0.9523
1567	6.38	1.43	A'	0.9523
1536	6.508	0.698	A'	0.9523
1535	6.514	0.73	A'	0.9523
1512	6.613	4.53	A'	0.9523
1495	6.689	33.2	A'	0.9523
1482	6.748	24.1	A'	0.9523
1471	6.799	0.32	A'	0.9523
1463	6.835	9.98	A'	0.9523
1451	6.89	3.06	A'	0.9523
1435	6.968	9.54	A'	0.9523
1425	7.016	2.01	A'	0.9523
1422	7.034	0.901	A'	0.9523
1413	7.079	0.772	A'	0.9523
1410	7.092	2.6	A'	0.9523
1405	7.116	0.366	A'	0.9523
1374	7.28	2.53	A'	0.9523
1370	7.299	2.11	A'	0.9523
1357	7.371	3.27	A'	0.9523
1348	7.417	2.69	A'	0.9523
1332	7.506	0.497	A'	0.9523
1329	7.524	1.4	A'	0.9523
1323	7.561	1.65	A'	0.9523
1315	7.605	3.6	A'	0.9523
1294	7.728	0.415	A'	0.9523
1288	7.762	0.317	A'	0.9523
1277	7.832	6.74	A'	0.9523
1273	7.855	3.48	A'	0.9523
1267	7.896	3.41	A'	0.9523
1254	7.977	1.93	A'	0.9523
1250	7.999	1.38	A'	0.9523
1227	8.148	6.17	A'	0.9523
1224	8.173	5.39	A'	0.9523
1213	8.246	6.46	A'	0.9523
1203	8.313	1.16	A'	0.9523
1192	8.386	0.11	A'	0.9523
1184	8.446	6.83	A'	0.9523
1181	8.465	3.27	A'	0.9523
1174	8.52	2.95	A'	0.9523
1169	8.557	0.0011	A'	0.9523
1161	8.614	0.682	A'	0.9523
1152	8.683	0.915	A'	0.9523
1141	8.763	1.53	A'	0.9523
1123	8.901	0.187	A'	0.9523
1103	9.063	0.298	A'	0.9523
1085	9.214	0.0174	A'	0.9523
1036	9.651	2.79	A'	0.9563
1008	9.923	1.78	A'	0.9563
990	10.1	0.242	A'	0.9563
987.2	10.13	0.0077	A"	0.9563
985.3	10.15	0.0115	A"	0.9563
976.5	10.24	0.0087	A"	0.9563
973.8	10.27	0.0038	A"	0.9563
971.1	10.3	0.0425	A"	0.9563
961.4	10.4	0.483	A'	0.9563
953.8	10.48	5.2	A"	0.9563
951.5	10.51	2.31	A'	0.9563
941.4	10.62	4.37	A"	0.9563
905.4	11.04	60.6	A"	0.9563
902	11.09	0.837	A'	0.9563
900.5	11.1	13.3	A"	0.9563
894	11.19	1.4	A"	0.9563
882.6	11.33	70.1	A"	0.9563
871.9	11.47	2.73	A'	0.9563
871.7	11.47	6.14	A"	0.9563
866.4	11.54	2.52	A"	0.9563
858.8	11.64	0.577	A"	0.9563
845.6	11.83	8.72	A'	0.9563
844.5	11.84	0.122	A"	0.9563
840.4	11.9	0.289	A'	0.9563
814.3	12.28	9.84	A"	0.9563
802.3	12.46	11	A"	0.9563
787.9	12.69	16.7	A"	0.9563
779.4	12.83	0.0164	A'	0.9563
778.5	12.85	1.19	A"	0.9563
771.3	12.97	1.46	A'	0.9563
770	12.99	0.112	A"	0.9563
758.4	13.19	6.08	A"	0.9563
754	13.26	0.0674	A"	0.9563
742.7	13.46	36.9	A"	0.9563
741.5	13.49	30	A"	0.9563
736.7	13.57	2.8	A'	0.9563
725.1	13.79	0.987	A'	0.9563
718.9	13.91	1.81	A'	0.9563
701.4	14.26	13.2	A"	0.9563
665.8	15.02	2.27	A"	0.9563
665.5	15.03	0.187	A'	0.9563
654.2	15.28	2.35	A'	0.9563
635	15.75	0.825	A'	0.9563
625.2	15.99	2.6	A'	0.9563
617.4	16.2	0.0182	A"	0.9563
591.1	16.92	3.92	A'	0.9563
570	17.54	1.37	A"	0.9563
568.1	17.6	3.8	A'	0.9563
550.5	18.17	6.38	A'	0.9563
544	18.38	0.792	A"	0.9563
543.7	18.39	0.0292	A"	0.9563
529.6	18.88	1.19	A"	0.9563
526.1	19.01	0.847	A'	0.9563
509.3	19.63	1.03	A"	0.9563
504.8	19.81	2.6	A'	0.9563
485.9	20.58	0.539	A'	0.9563
467.4	21.39	11.1	A"	0.9563
463.6	21.57	0.543	A'	0.9563
431.1	23.2	8.25	A"	0.9563
423.5	23.61	1.75	A"	0.9563
410.1	24.38	0.194	A"	0.9563
408.4	24.49	1.21	A'	0.9563
399.4	25.04	0.551	A'	0.9563
396.6	25.21	0.0866	A"	0.9563
332	30.12	0.194	A"	0.9563
327.9	30.5	0.618	A'	0.9563
320.1	31.24	0.165	A"	0.9563
294.5	33.95	2.26	A'	0.9563
277	36.1	0.0132	A"	0.9563
259.7	38.5	2.38	A"	0.9563
255.5	39.14	0.648	A'	0.9563
225.1	44.43	0.139	A"	0.9563
208.6	47.93	0.105	A'	0.9563
199.2	50.19	0.52	A"	0.9563
157.3	63.59	0.112	A"	0.9563
148.6	67.31	0.266	A"	0.9563
117.2	85.29	0.148	A'	0.9563
103.6	96.53	0.209	A"	0.9563
100.7	99.29	0.159	A"	0.9563
64.96	153.9	0.819	A"	0.9563
54.23	184.4	0.0916	A"	0.9563
47.13	212.2	0.0194	A'	0.9563
32.02	312.3	0.0868	A"	0.9563
17.57	569	0.0002	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