NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3113	3.212	27.5	A'	0.9597
3101	3.225	23	A'	0.9597
3092	3.234	0.0252	A'	0.9597
3089	3.238	29.6	A'	0.9597
3087	3.239	0.913	A'	0.9597
3079	3.248	56.8	A'	0.9597
3077	3.25	40.2	A'	0.9597
3073	3.254	12.1	A'	0.9597
3069	3.258	2.52	A'	0.9597
3068	3.26	19.8	A'	0.9597
3066	3.261	36.6	A'	0.9597
3066	3.262	21.9	A'	0.9597
3060	3.268	11.7	A'	0.9597
3055	3.273	24.8	A'	0.9597
3053	3.275	3.07	A'	0.9597
3053	3.276	0.966	A'	0.9597
3051	3.278	4.61	A'	0.9597
3049	3.28	5.58	A'	0.9597
3047	3.282	0.711	A'	0.9597
3045	3.284	7.2	A'	0.9597
1633	6.125	3.31	A'	0.9691
1626	6.149	3.24	A'	0.9691
1624	6.157	2.08	A'	0.9691
1618	6.179	0.468	A'	0.9691
1614	6.195	0.927	A'	0.9691
1604	6.235	1.07	A'	0.9691
1596	6.265	0.326	A'	0.9691
1578	6.339	1.17	A'	0.9691
1561	6.404	0.223	A'	0.9691
1557	6.422	4.41	A'	0.9691
1556	6.428	3.02	A'	0.9691
1512	6.615	5.41	A'	0.9691
1499	6.673	0.993	A'	0.9691
1493	6.698	22.5	A'	0.9691
1480	6.759	1.24	A'	0.9691
1463	6.836	11.2	A'	0.9691
1448	6.907	18.7	A'	0.9691
1439	6.95	1.92	A'	0.9691
1434	6.973	1.47	A'	0.9691
1425	7.017	1.09	A'	0.9691
1423	7.03	2.55	A'	0.9691
1402	7.131	0.195	A'	0.9691
1393	7.18	0.0023	A'	0.9691
1380	7.249	0.886	A'	0.9691
1365	7.328	6.36	A'	0.9691
1356	7.375	3.07	A'	0.9691
1348	7.416	1.2	A'	0.9691
1345	7.437	1.72	A'	0.9691
1334	7.495	3.71	A'	0.9691
1311	7.625	0.88	A'	0.9691
1294	7.725	0.271	A'	0.9691
1290	7.752	0.728	A'	0.9691
1282	7.803	0.172	A'	0.9691
1271	7.865	2.91	A'	0.9691
1271	7.869	2.96	A'	0.9691
1257	7.956	3.83	A'	0.9691
1238	8.078	12.9	A'	0.9691
1225	8.161	2.6	A'	0.9691
1221	8.193	3.45	A'	0.9691
1212	8.254	4.71	A'	0.9691
1209	8.272	0.637	A'	0.9691
1203	8.312	0.189	A'	0.9691
1188	8.418	1.66	A'	0.9691
1178	8.487	3.22	A'	0.9691
1169	8.553	0.802	A'	0.9691
1161	8.616	0.189	A'	0.9691
1149	8.705	0.22	A'	0.9691
1148	8.71	1.51	A'	0.9691
1147	8.719	6.97	A'	0.9691
1128	8.863	1.17	A'	0.9691
1102	9.071	0.956	A'	0.9691
1080	9.257	0.308	A'	0.9794
1050	9.523	3.59	A'	0.9794
1035	9.658	1.26	A'	0.9794
1021	9.792	2.16	A'	0.9794
970.3	10.31	0.313	A'	0.9794
969.2	10.32	0.0083	A"	0.9794
965.3	10.36	0.0076	A"	0.9794
953.3	10.49	0.0321	A"	0.9794
949.9	10.53	1.26	A"	0.9794
939	10.65	2.4	A"	0.9794
932.4	10.73	0.55	A"	0.9794
924.9	10.81	3.92	A"	0.9794
923	10.83	0.422	A'	0.9794
917.9	10.89	0.168	A"	0.9794
896.1	11.16	0.499	A'	0.9794
891	11.22	4.29	A"	0.9794
876.5	11.41	5.25	A"	0.9794
875.8	11.42	1.42	A'	0.9794
866.5	11.54	97.6	A"	0.9794
863.5	11.58	0.0842	A"	0.9794
862.9	11.59	25.8	A'	0.9794
858.9	11.64	5.62	A"	0.9794
846.4	11.81	0.597	A'	0.9794
841.6	11.88	1.12	A"	0.9794
819	12.21	0.259	A"	0.9794
813.1	12.3	11.9	A"	0.9794
803.9	12.44	13.9	A"	0.9794
794.3	12.59	11.6	A"	0.9794
793.4	12.6	0.282	A'	0.9794
782.1	12.79	0.201	A"	0.9794
773.9	12.92	0.252	A"	0.9794
769.3	13	4.05	A'	0.9794
755.6	13.23	0.111	A"	0.9794
755.4	13.24	0.516	A'	0.9794
745.6	13.41	4.27	A"	0.9794
744	13.44	52.5	A"	0.9794
733.9	13.63	11.5	A"	0.9794
731.3	13.67	3.98	A'	0.9794
713.7	14.01	1.05	A'	0.9794
698	14.33	22.8	A'	0.9794
697.9	14.33	3.84	A"	0.9794
665.3	15.03	0.715	A"	0.9794
645.8	15.48	1.23	A'	0.9794
624.8	16	0.848	A'	0.9794
606.4	16.49	14	A'	0.9794
604.1	16.55	0.978	A"	0.9794
594.9	16.81	0.912	A"	0.9794
574.8	17.4	2.12	A'	0.9794
553	18.08	1.77	A"	0.9794
548.3	18.24	1.55	A'	0.9794
537.9	18.59	0.171	A"	0.9794
525.5	19.03	1.28	A'	0.9794
523.1	19.12	1.24	A"	0.9794
518.6	19.28	0.718	A"	0.9794
513.7	19.47	14.5	A'	0.9794
501.4	19.95	0.264	A'	0.9794
482.4	20.73	5.3	A'	0.9794
471.4	21.21	6.69	A"	0.9794
458.3	21.82	0.974	A"	0.9794
451.6	22.14	0.563	A'	0.9794
443.2	22.56	3.37	A'	0.9794
431.2	23.19	3.86	A"	0.9794
404.4	24.73	3.47	A'	0.9794
401.8	24.89	0.904	A"	0.9794
385.6	25.94	0.0984	A"	0.9794
364.8	27.41	2.03	A'	0.9794
351.9	28.41	0.0121	A"	0.9794
306.5	32.62	1.57	A'	0.9794
294.9	33.91	0.328	A"	0.9794
287.1	34.83	0.419	A"	0.9794
248.2	40.29	0.98	A"	0.9794
234.4	42.66	0.0573	A'	0.9794
227.3	44	0.918	A"	0.9794
200.9	49.78	1.54	A"	0.9794
175.9	56.85	0.14	A'	0.9794
157.1	63.66	0.135	A"	0.9794
140.8	71.03	0.0003	A"	0.9794
135.3	73.92	0.0467	A'	0.9794
106.8	93.66	0.464	A"	0.9794
84.89	117.8	0.195	A"	0.9794
64.17	155.8	0.0015	A"	0.9794
62.56	159.8	0.0875	A'	0.9794
44.92	222.6	0.0005	A"	0.9794
26.71	374.3	0.0079	A"	0.9794
17.56	569.5	0.0627	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