NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3084	3.243	16.8	A'	0.9595
3083	3.243	139	A'	0.9595
3080	3.246	1.14	A'	0.9595
3079	3.248	34.5	A'	0.9595
3069	3.258	31	A'	0.9595
3069	3.258	42.1	A'	0.9595
3068	3.259	37.7	A'	0.9595
3068	3.259	30.4	A'	0.9595
3064	3.264	0.0788	A'	0.9595
3063	3.265	12.4	A'	0.9595
3053	3.275	3.96	A'	0.9595
3053	3.276	3.2	A'	0.9595
3049	3.279	22.2	A'	0.9595
3049	3.28	3.12	A'	0.9595
3049	3.28	6.82	A'	0.9595
3048	3.281	0.214	A'	0.9595
3047	3.282	2.08	A'	0.9595
3045	3.284	11.5	A'	0.9595
3045	3.284	8.2	A'	0.9595
3044	3.285	1.16	A'	0.9595
1611	6.206	6.3	A'	0.9523
1608	6.22	0.951	A'	0.9523
1602	6.241	0.938	A'	0.9523
1598	6.257	0.955	A'	0.9523
1597	6.262	0.008	A'	0.9523
1582	6.321	1.24	A'	0.9523
1571	6.367	0.0065	A'	0.9523
1558	6.419	0.549	A'	0.9523
1536	6.511	0.693	A'	0.9523
1526	6.553	0.686	A'	0.9523
1511	6.617	5.18	A'	0.9523
1499	6.672	13	A'	0.9523
1486	6.73	28.2	A'	0.9523
1469	6.806	3.95	A'	0.9523
1457	6.865	0.618	A'	0.9523
1449	6.901	1.13	A'	0.9523
1441	6.937	19.8	A'	0.9523
1426	7.013	0.439	A'	0.9523
1418	7.054	9.62	A'	0.9523
1413	7.076	1.24	A'	0.9523
1400	7.144	0.192	A'	0.9523
1379	7.252	0.597	A'	0.9523
1377	7.264	3.01	A'	0.9523
1372	7.291	0.0044	A'	0.9523
1361	7.349	0.363	A'	0.9523
1349	7.412	0.308	A'	0.9523
1340	7.461	1.89	A'	0.9523
1332	7.509	5.41	A'	0.9523
1325	7.546	11.3	A'	0.9523
1312	7.62	7.94	A'	0.9523
1295	7.722	0.0884	A'	0.9523
1289	7.756	1.09	A'	0.9523
1286	7.776	1.21	A'	0.9523
1280	7.813	6.9	A'	0.9523
1273	7.857	4	A'	0.9523
1261	7.927	1.72	A'	0.9523
1256	7.964	0.308	A'	0.9523
1243	8.045	2.01	A'	0.9523
1216	8.221	3.72	A'	0.9523
1213	8.245	9.69	A'	0.9523
1198	8.349	0.0295	A'	0.9523
1193	8.385	1.88	A'	0.9523
1190	8.406	0.204	A'	0.9523
1187	8.425	2.21	A'	0.9523
1173	8.527	0.955	A'	0.9523
1168	8.563	0.289	A'	0.9523
1163	8.595	0.384	A'	0.9523
1150	8.697	4.35	A'	0.9523
1141	8.764	3.24	A'	0.9523
1123	8.904	1.84	A'	0.9523
1117	8.952	0.82	A'	0.9523
1086	9.209	0.379	A'	0.9523
1008	9.925	2.56	A'	0.9563
1002	9.98	0.922	A'	0.9563
998	10.02	1.64	A'	0.9563
987.4	10.13	0.0002	A"	0.9563
987.4	10.13	0.0036	A"	0.9563
974.9	10.26	0.0169	A"	0.9563
973.8	10.27	0.074	A"	0.9563
957.2	10.45	5.78	A"	0.9563
954.3	10.48	5.18	A"	0.9563
932.2	10.73	0.584	A'	0.9563
918	10.89	1.21	A'	0.9563
912.7	10.96	4.32	A"	0.9563
905.5	11.04	114	A"	0.9563
902.8	11.08	0.114	A"	0.9563
894.5	11.18	0.402	A'	0.9563
889.7	11.24	8.24	A"	0.9563
888	11.26	47.8	A"	0.9563
875.9	11.42	0.977	A"	0.9563
874.8	11.43	2.39	A"	0.9563
848.9	11.78	1.82	A"	0.9563
848.6	11.78	0.434	A'	0.9563
845.9	11.82	17.6	A'	0.9563
845	11.83	0.0964	A"	0.9563
837.3	11.94	0.0664	A"	0.9563
823.8	12.14	4.49	A'	0.9563
798.5	12.52	0.254	A"	0.9563
790.5	12.65	11.6	A"	0.9563
779.8	12.82	0.0884	A'	0.9563
768	13.02	1.11	A"	0.9563
761.7	13.13	4.13	A"	0.9563
758.7	13.18	0.0373	A"	0.9563
757.5	13.2	0.0299	A'	0.9563
754	13.26	0.081	A"	0.9563
745.7	13.41	1.08	A'	0.9563
741.7	13.48	37.6	A"	0.9563
739	13.53	39.6	A"	0.9563
735.1	13.6	0.103	A'	0.9563
725.5	13.78	0.0468	A"	0.9563
724.5	13.8	2.58	A'	0.9563
670.4	14.92	0.118	A"	0.9563
667.2	14.99	5.33	A'	0.9563
650.9	15.36	0.764	A'	0.9563
636.4	15.71	1.74	A'	0.9563
631.4	15.84	2.78	A'	0.9563
616.4	16.22	7.47	A"	0.9563
608.2	16.44	1.54	A'	0.9563
589.9	16.95	12.2	A'	0.9563
566.9	17.64	0.144	A"	0.9563
545.3	18.34	0.396	A'	0.9563
538.3	18.58	0.122	A"	0.9563
534.6	18.7	0.465	A"	0.9563
526.7	18.99	1.98	A'	0.9563
525	19.05	1.68	A"	0.9563
509.9	19.61	1.67	A'	0.9563
490	20.41	0.733	A'	0.9563
469.2	21.31	7.43	A"	0.9563
468.1	21.36	8.39	A"	0.9563
461.8	21.66	8.52	A"	0.9563
435.4	22.97	2.03	A'	0.9563
419	23.86	2.48	A"	0.9563
409.4	24.43	1.7	A"	0.9563
404	24.76	0.11	A'	0.9563
396.6	25.22	0.776	A'	0.9563
385.2	25.96	0.0811	A"	0.9563
353	28.33	0.0013	A"	0.9563
320.7	31.18	0.826	A'	0.9563
317.7	31.47	1.38	A'	0.9563
312	32.05	0.362	A"	0.9563
293.5	34.07	0.005	A"	0.9563
272	36.77	0.466	A"	0.9563
242.4	41.25	1.16	A'	0.9563
231.5	43.19	0.366	A"	0.9563
202	49.49	0.0649	A"	0.9563
179.9	55.58	0.436	A'	0.9563
168.5	59.33	0.431	A"	0.9563
147.4	67.82	0.121	A"	0.9563
121.6	82.25	0.468	A"	0.9563
114.4	87.43	0.0099	A'	0.9563
92.82	107.7	0.658	A"	0.9563
66.47	150.4	0.117	A"	0.9563
56.98	175.5	0.0694	A'	0.9563
51.29	195	0.0092	A"	0.9563
34.63	288.7	0.065	A"	0.9563
15.49	645.7	0.0568	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