NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3123	3.202	16.9	A'	0.9595
3102	3.223	21.7	A'	0.9595
3096	3.23	5.28	A'	0.9595
3088	3.238	33.3	A'	0.9595
3083	3.243	78.8	A'	0.9595
3077	3.25	51.9	A'	0.9595
3077	3.25	7.13	A'	0.9595
3069	3.258	56.5	A'	0.9595
3068	3.259	38.5	A'	0.9595
3061	3.267	6.04	A'	0.9595
3055	3.273	8.69	A'	0.9595
3055	3.274	25.9	A'	0.9595
3053	3.275	3.67	A'	0.9595
3051	3.278	4.2	A'	0.9595
3049	3.28	15.9	A'	0.9595
3048	3.281	2.89	A'	0.9595
3048	3.281	7.1	A'	0.9595
3046	3.283	7.32	A'	0.9595
3045	3.284	5.37	A'	0.9595
3044	3.285	4.65	A'	0.9595
1611	6.206	5.2	A'	0.9523
1605	6.232	4.75	A'	0.9523
1598	6.259	0.424	A'	0.9523
1594	6.272	1.73	A'	0.9523
1589	6.292	2.62	A'	0.9523
1583	6.318	2.7	A'	0.9523
1570	6.368	3.51	A'	0.9523
1556	6.427	2.73	A'	0.9523
1534	6.52	3.52	A'	0.9523
1524	6.56	0.993	A'	0.9523
1515	6.603	0.59	A'	0.9523
1508	6.63	0.74	A'	0.9523
1486	6.729	17	A'	0.9523
1468	6.811	5.64	A'	0.9523
1458	6.858	8.39	A'	0.9523
1453	6.881	0.682	A'	0.9523
1441	6.938	4.96	A'	0.9523
1424	7.024	5.33	A'	0.9523
1419	7.045	0.616	A'	0.9523
1416	7.063	9.66	A'	0.9523
1412	7.082	0.751	A'	0.9523
1381	7.24	0.929	A'	0.9523
1375	7.272	1.27	A'	0.9523
1366	7.32	0.885	A'	0.9523
1358	7.362	0.203	A'	0.9523
1343	7.448	3.33	A'	0.9523
1341	7.457	8.42	A'	0.9523
1334	7.494	4.99	A'	0.9523
1320	7.575	3.4	A'	0.9523
1306	7.655	0.234	A'	0.9523
1293	7.734	1.23	A'	0.9523
1289	7.757	0.236	A'	0.9523
1286	7.777	0.455	A'	0.9523
1280	7.813	7.5	A'	0.9523
1274	7.851	2.41	A'	0.9523
1264	7.913	1.11	A'	0.9523
1253	7.981	5.06	A'	0.9523
1225	8.166	0.192	A'	0.9523
1219	8.205	19.3	A'	0.9523
1213	8.241	1.18	A'	0.9523
1201	8.324	0.852	A'	0.9523
1194	8.375	1.09	A'	0.9523
1192	8.389	0.515	A'	0.9523
1179	8.479	4.67	A'	0.9523
1170	8.548	0.249	A'	0.9523
1168	8.563	0.36	A'	0.9523
1162	8.608	0.215	A'	0.9523
1148	8.713	1.84	A'	0.9523
1145	8.735	3.02	A'	0.9523
1120	8.932	2.71	A'	0.9523
1102	9.075	0.605	A'	0.9523
1076	9.29	0.525	A'	0.9523
1038	9.633	3.26	A'	0.9563
1007	9.933	1.08	A'	0.9563
996.2	10.04	1.9	A'	0.9563
987.5	10.13	0.0002	A"	0.9563
985.4	10.15	0.0124	A"	0.9563
972.9	10.28	0.0505	A"	0.9563
962.7	10.39	0.507	A"	0.9563
962.5	10.39	0.375	A'	0.9563
957.6	10.44	3.36	A"	0.9563
957.2	10.45	2.37	A"	0.9563
941.2	10.63	4.47	A"	0.9563
918.6	10.89	2.2	A'	0.9563
911.5	10.97	1.88	A"	0.9563
903.4	11.07	8.58	A'	0.9563
902.4	11.08	102	A"	0.9563
896.2	11.16	8.14	A"	0.9563
875.1	11.43	1.31	A"	0.9563
867	11.53	5.43	A"	0.9563
863.5	11.58	18.3	A"	0.9563
863.3	11.58	0.795	A'	0.9563
847.6	11.8	0.0853	A"	0.9563
846.6	11.81	0.512	A'	0.9563
836.2	11.96	0.0031	A"	0.9563
824.1	12.13	4.59	A'	0.9563
814.1	12.28	4.1	A"	0.9563
800.5	12.49	12.1	A"	0.9563
799.7	12.5	41.6	A"	0.9563
778.7	12.84	3.74	A'	0.9563
776.1	12.89	3.5	A"	0.9563
771.5	12.96	2.94	A'	0.9563
763.2	13.1	2.63	A"	0.9563
758.2	13.19	0.104	A"	0.9563
743.7	13.45	2.08	A'	0.9563
742.6	13.47	30.4	A"	0.9563
738.5	13.54	37.6	A"	0.9563
730.3	13.69	1.1	A'	0.9563
728.3	13.73	2.45	A"	0.9563
710.1	14.08	10.9	A"	0.9563
702.7	14.23	5.42	A'	0.9563
697.4	14.34	1.46	A'	0.9563
679.5	14.72	0.0023	A"	0.9563
657.6	15.21	3.23	A'	0.9563
636.4	15.71	1.03	A'	0.9563
604.8	16.54	0.0012	A"	0.9563
603.2	16.58	13.2	A'	0.9563
595.3	16.8	3.18	A'	0.9563
581.9	17.19	0.379	A"	0.9563
558.9	17.89	1.02	A'	0.9563
544.1	18.38	2.37	A"	0.9563
536.8	18.63	4.59	A'	0.9563
529.2	18.9	1.46	A"	0.9563
524.6	19.06	0.0082	A"	0.9563
519.9	19.23	7.54	A'	0.9563
507.9	19.69	6.69	A'	0.9563
494.5	20.22	0.762	A'	0.9563
478.8	20.89	0.255	A"	0.9563
472.2	21.18	0.194	A'	0.9563
467.8	21.38	6.19	A"	0.9563
460.9	21.7	7	A"	0.9563
423	23.64	6.44	A"	0.9563
418.9	23.87	0.783	A"	0.9563
413.9	24.16	0.215	A'	0.9563
394.1	25.37	1.1	A'	0.9563
382	26.18	0.121	A"	0.9563
344.6	29.02	2.58	A'	0.9563
344.5	29.02	1.24	A"	0.9563
310.8	32.18	0.421	A'	0.9563
307.8	32.49	0.912	A"	0.9563
280.5	35.65	2.58	A"	0.9563
269	37.18	0	A"	0.9563
228.8	43.72	0.138	A"	0.9563
227.5	43.96	0.701	A'	0.9563
193.4	51.7	0.148	A'	0.9563
181.3	55.15	0.0977	A"	0.9563
157.9	63.33	0.19	A"	0.9563
146.3	68.38	0.11	A"	0.9563
122.4	81.72	0.864	A"	0.9563
117.4	85.17	0.036	A'	0.9563
82.45	121.3	0.622	A"	0.9563
64.82	154.3	0.0089	A"	0.9563
60.81	164.4	0.142	A'	0.9563
52.11	191.9	0.0343	A"	0.9563
32.37	308.9	0.0386	A"	0.9563
14.88	671.9	0.0429	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