NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3134	3.191	16.2	A'	0.9595
3112	3.213	53.5	A'	0.9595
3104	3.222	42.1	A'	0.9595
3102	3.224	15.6	A'	0.9595
3098	3.227	11.5	A'	0.9595
3093	3.233	13.4	A'	0.9595
3091	3.235	6.15	A'	0.9595
3083	3.243	68.8	A'	0.9595
3081	3.246	0.832	A'	0.9595
3076	3.251	2.97	A'	0.9595
3075	3.252	37.5	A'	0.9595
3072	3.255	48.7	A'	0.9595
3068	3.259	34.7	A'	0.9595
3059	3.269	1.24	A'	0.9595
3058	3.27	0.702	A'	0.9595
3055	3.274	10.8	A'	0.9595
3054	3.275	14.7	A'	0.9595
3053	3.276	0.812	A'	0.9595
3048	3.28	6.03	A'	0.9595
3045	3.284	6.13	A'	0.9595
1608	6.219	3.11	A'	0.9523
1596	6.264	1.05	A'	0.9523
1596	6.267	2.29	A'	0.9523
1585	6.309	2.6	A'	0.9523
1585	6.311	0.214	A'	0.9523
1578	6.336	4.06	A'	0.9523
1568	6.378	3.15	A'	0.9523
1556	6.426	0.0663	A'	0.9523
1544	6.475	0.512	A'	0.9523
1532	6.525	1.56	A'	0.9523
1523	6.567	1.35	A'	0.9523
1500	6.669	24.9	A'	0.9523
1485	6.736	21.5	A'	0.9523
1472	6.792	2.13	A'	0.9523
1465	6.824	4.33	A'	0.9523
1455	6.873	0.204	A'	0.9523
1444	6.924	10.9	A'	0.9523
1438	6.953	0.874	A'	0.9523
1428	7.004	35.7	A'	0.9523
1421	7.036	0.0333	A'	0.9523
1418	7.052	13.1	A'	0.9523
1382	7.235	1.99	A'	0.9523
1374	7.279	0.986	A'	0.9523
1359	7.356	1.51	A'	0.9523
1343	7.444	7.18	A'	0.9523
1342	7.454	3.62	A'	0.9523
1329	7.523	0.121	A'	0.9523
1315	7.607	0.0622	A'	0.9523
1312	7.621	0.634	A'	0.9523
1305	7.664	0.894	A'	0.9523
1304	7.666	1.8	A'	0.9523
1296	7.714	0.0118	A'	0.9523
1287	7.772	0.747	A'	0.9523
1279	7.817	1.91	A'	0.9523
1262	7.922	1.47	A'	0.9523
1255	7.966	5.24	A'	0.9523
1243	8.046	5.63	A'	0.9523
1234	8.103	2.54	A'	0.9523
1221	8.19	7.71	A'	0.9523
1209	8.268	5.03	A'	0.9523
1202	8.316	1.28	A'	0.9523
1197	8.354	0.926	A'	0.9523
1185	8.437	1.6	A'	0.9523
1178	8.487	0.275	A'	0.9523
1173	8.527	2.32	A'	0.9523
1163	8.596	2.3	A'	0.9523
1160	8.619	4.35	A'	0.9523
1129	8.856	0.894	A'	0.9523
1129	8.86	0.637	A'	0.9523
1100	9.092	0.0369	A'	0.9523
1076	9.29	0.663	A'	0.9523
1061	9.429	2.41	A'	0.9563
1053	9.501	3.42	A'	0.9563
1031	9.696	1.03	A'	0.9563
1006	9.936	1.37	A'	0.9563
1004	9.959	1.08	A'	0.9563
999	10.01	1.64	A'	0.9563
987.6	10.13	0.0049	A"	0.9563
982.7	10.18	0.0031	A"	0.9563
978.7	10.22	0.0028	A"	0.9563
962.7	10.39	0.836	A"	0.9563
957.2	10.45	0.339	A"	0.9563
954.6	10.48	3.93	A"	0.9563
939.6	10.64	2.72	A"	0.9563
934.6	10.7	1.16	A'	0.9563
930.6	10.75	0.0007	A"	0.9563
909.6	10.99	0.98	A'	0.9563
900.3	11.11	4.13	A"	0.9563
883.6	11.32	43.9	A"	0.9563
879	11.38	6.62	A'	0.9563
877	11.4	32.1	A"	0.9563
863.6	11.58	7.9	A"	0.9563
859.6	11.63	3.84	A"	0.9563
850.4	11.76	8.32	A"	0.9563
844.7	11.84	0.333	A'	0.9563
842.8	11.87	0.908	A"	0.9563
807	12.39	1.55	A"	0.9563
804.3	12.43	15.9	A"	0.9563
786.8	12.71	0.628	A'	0.9563
777.7	12.86	0.877	A'	0.9563
774.2	12.92	0.0671	A"	0.9563
765.7	13.06	1.15	A"	0.9563
755.9	13.23	28.5	A"	0.9563
754.4	13.26	51.8	A"	0.9563
753	13.28	0.799	A"	0.9563
741.7	13.48	49.7	A"	0.9563
727.6	13.74	1.17	A'	0.9563
715.8	13.97	14.9	A"	0.9563
711.1	14.06	8.89	A'	0.9563
709.7	14.09	16.5	A"	0.9563
700.6	14.27	2.09	A'	0.9563
691.5	14.46	3.66	A'	0.9563
680.8	14.69	1.43	A"	0.9563
644.8	15.51	0.0406	A'	0.9563
629.8	15.88	4.18	A'	0.9563
626.8	15.96	5.11	A'	0.9563
611.3	16.36	0.128	A"	0.9563
605.1	16.53	12.1	A'	0.9563
584.8	17.1	1.74	A'	0.9563
581.7	17.19	0.0003	A"	0.9563
555.5	18	0.0159	A"	0.9563
554.9	18.02	2.16	A'	0.9563
541.3	18.47	2.28	A"	0.9563
529.9	18.87	0.778	A'	0.9563
529.7	18.88	0.472	A"	0.9563
498.5	20.06	6.01	A'	0.9563
483.2	20.7	0.298	A"	0.9563
466.5	21.44	10.3	A"	0.9563
463.3	21.59	2.44	A'	0.9563
451.9	22.13	0.11	A"	0.9563
439.4	22.76	0.835	A'	0.9563
425.3	23.51	4.97	A"	0.9563
416	24.04	0.542	A"	0.9563
403.9	24.76	0.394	A'	0.9563
393.1	25.44	0.0014	A"	0.9563
384.9	25.98	0.416	A'	0.9563
358	27.93	2.87	A'	0.9563
343.4	29.12	0.0801	A"	0.9563
309.6	32.3	1.93	A"	0.9563
283.6	35.26	0.536	A'	0.9563
274.2	36.48	0.0077	A"	0.9563
259.6	38.52	0.298	A'	0.9563
254.3	39.32	0.0949	A"	0.9563
216.8	46.13	0.189	A"	0.9563
180.7	55.33	0.0011	A"	0.9563
178.6	55.98	0.034	A'	0.9563
147	68.04	0.0653	A'	0.9563
145.6	68.69	0.0344	A"	0.9563
116.5	85.87	2.02	A"	0.9563
86.15	116.1	0.0851	A"	0.9563
78.02	128.2	0.102	A"	0.9563
67.98	147.1	0.109	A'	0.9563
61.26	163.2	0.0815	A"	0.9563
41.65	240.1	0.0397	A"	0.9563
18.55	539	0.0516	A"	0.9563
17.75	563.2	0.0053	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