NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3105	3.221	32.3	A'	0.9597
3098	3.228	18	A'	0.9597
3089	3.237	27.9	A'	0.9597
3087	3.24	4.62	A'	0.9597
3077	3.25	36	A'	0.9597
3076	3.251	52.3	A'	0.9597
3075	3.252	7.15	A'	0.9597
3069	3.259	29.2	A'	0.9597
3067	3.261	40.1	A'	0.9597
3061	3.267	22.3	A'	0.9597
3060	3.268	7.66	A'	0.9597
3055	3.273	7.99	A'	0.9597
3055	3.274	20.7	A'	0.9597
3051	3.278	2.35	A'	0.9597
3050	3.279	1.14	A'	0.9597
3050	3.279	5.48	A'	0.9597
3049	3.28	24.3	A'	0.9597
3047	3.282	8.61	A'	0.9597
3045	3.284	0.266	A'	0.9597
3045	3.285	0.849	A'	0.9597
1630	6.134	1.48	A'	0.9691
1627	6.145	2.42	A'	0.9691
1624	6.159	3.86	A'	0.9691
1617	6.183	0.457	A'	0.9691
1609	6.214	1.98	A'	0.9691
1600	6.249	5.8	A'	0.9691
1599	6.255	0.26	A'	0.9691
1570	6.371	0.0364	A'	0.9691
1558	6.417	1.88	A'	0.9691
1552	6.444	3.57	A'	0.9691
1536	6.509	0.0134	A'	0.9691
1522	6.572	8.26	A'	0.9691
1514	6.606	0.648	A'	0.9691
1492	6.702	15.7	A'	0.9691
1475	6.778	0.825	A'	0.9691
1457	6.861	12.5	A'	0.9691
1450	6.894	0.283	A'	0.9691
1434	6.975	1.96	A'	0.9691
1429	6.997	0.279	A'	0.9691
1423	7.029	6.57	A'	0.9691
1418	7.052	3.95	A'	0.9691
1402	7.131	1.54	A'	0.9691
1393	7.181	0.614	A'	0.9691
1388	7.206	0.337	A'	0.9691
1366	7.323	1.27	A'	0.9691
1360	7.351	0.384	A'	0.9691
1349	7.413	7.72	A'	0.9691
1328	7.529	5.19	A'	0.9691
1327	7.534	1.63	A'	0.9691
1308	7.643	0.606	A'	0.9691
1297	7.711	0.0264	A'	0.9691
1292	7.742	5.49	A'	0.9691
1278	7.827	5.32	A'	0.9691
1263	7.919	10.8	A'	0.9691
1261	7.929	0.587	A'	0.9691
1249	8.006	0.166	A'	0.9691
1241	8.06	0.588	A'	0.9691
1238	8.075	4.38	A'	0.9691
1225	8.162	6.11	A'	0.9691
1212	8.249	3.36	A'	0.9691
1203	8.313	0.437	A'	0.9691
1198	8.347	0.21	A'	0.9691
1193	8.38	1.31	A'	0.9691
1182	8.457	0.121	A'	0.9691
1169	8.551	0.928	A'	0.9691
1162	8.604	0.946	A'	0.9691
1158	8.632	1.68	A'	0.9691
1148	8.714	1.61	A'	0.9691
1141	8.764	0.202	A'	0.9691
1136	8.805	1.18	A'	0.9691
1100	9.091	1.63	A'	0.9691
1085	9.218	0.571	A'	0.9794
1053	9.492	3.16	A'	0.9794
1045	9.572	4.69	A'	0.9794
1011	9.894	0.138	A'	0.9794
981.7	10.19	2.04	A'	0.9794
966	10.35	0.0822	A"	0.9794
965.5	10.36	0.0034	A"	0.9794
954.7	10.47	0.0345	A"	0.9794
946.4	10.57	0.195	A"	0.9794
932	10.73	0.0376	A"	0.9794
924.1	10.82	9.08	A"	0.9794
922.2	10.84	3.25	A"	0.9794
902.4	11.08	1.71	A"	0.9794
902	11.09	7.22	A'	0.9794
896	11.16	76.1	A"	0.9794
879.3	11.37	1.6	A"	0.9794
874.8	11.43	0.589	A'	0.9794
866.7	11.54	1.67	A"	0.9794
864.9	11.56	0.246	A'	0.9794
862.9	11.59	2.68	A"	0.9794
859.8	11.63	1.48	A"	0.9794
854	11.71	10.6	A'	0.9794
846.6	11.81	0.0221	A"	0.9794
825.3	12.12	10	A"	0.9794
816.6	12.25	41.8	A"	0.9794
813.1	12.3	9.2	A'	0.9794
804	12.44	0.793	A"	0.9794
802.1	12.47	4.53	A'	0.9794
796	12.56	14.3	A"	0.9794
777.7	12.86	1.76	A"	0.9794
770.7	12.97	0.1	A"	0.9794
770.4	12.98	0.0311	A'	0.9794
764.8	13.07	0.748	A'	0.9794
751.4	13.31	19.2	A"	0.9794
748.1	13.37	22.2	A"	0.9794
744.3	13.44	22.7	A"	0.9794
726	13.77	1.96	A"	0.9794
723.1	13.83	0.288	A'	0.9794
714.6	13.99	0.0663	A"	0.9794
710.2	14.08	8.49	A'	0.9794
686.6	14.56	9.6	A'	0.9794
672.1	14.88	2.07	A"	0.9794
665.6	15.02	0.567	A'	0.9794
634.7	15.75	0.895	A'	0.9794
634	15.77	0.854	A"	0.9794
610.6	16.38	8.07	A'	0.9794
574.5	17.41	1.42	A"	0.9794
571.8	17.49	2.41	A'	0.9794
548.5	18.23	2.96	A"	0.9794
546.2	18.31	0.393	A'	0.9794
538.9	18.56	0.0867	A'	0.9794
531.6	18.81	0.114	A"	0.9794
525.6	19.03	0.0071	A"	0.9794
508.8	19.65	3.83	A'	0.9794
498.8	20.05	2.23	A'	0.9794
488.4	20.48	1.07	A'	0.9794
484.5	20.64	1.78	A"	0.9794
464.4	21.54	0.0068	A"	0.9794
463.8	21.56	5.3	A"	0.9794
461.2	21.68	8.61	A'	0.9794
427.1	23.42	1.83	A'	0.9794
424.9	23.54	4.44	A"	0.9794
415.2	24.09	1.01	A"	0.9794
407.6	24.53	2.31	A'	0.9794
380.4	26.29	0.0435	A"	0.9794
370.1	27.02	0.197	A"	0.9794
355.4	28.14	1.91	A'	0.9794
317.5	31.49	0.0328	A"	0.9794
295.6	33.82	1.13	A'	0.9794
290	34.49	0.711	A"	0.9794
245	40.81	2.8	A"	0.9794
233.8	42.76	0.132	A'	0.9794
230.4	43.4	0.455	A"	0.9794
198.3	50.44	0.288	A"	0.9794
183.7	54.43	0.0849	A'	0.9794
164.1	60.94	0.584	A"	0.9794
143.2	69.86	0.0571	A"	0.9794
123.9	80.72	0.0145	A'	0.9794
110.1	90.87	0.227	A"	0.9794
86.94	115	0.013	A"	0.9794
69.74	143.4	0.003	A"	0.9794
61.04	163.8	0.176	A'	0.9794
46.36	215.7	0.0198	A"	0.9794
30.16	331.5	0.0002	A"	0.9794
17.3	578.2	0.0834	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