NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3106	3.22	32.9	A'	0.9595
3100	3.226	29.8	A'	0.9595
3089	3.237	10.5	A'	0.9595
3083	3.243	77.6	A'	0.9595
3079	3.248	35.4	A'	0.9595
3079	3.248	30.1	A'	0.9595
3076	3.251	10.2	A'	0.9595
3068	3.259	73.4	A'	0.9595
3068	3.259	4.57	A'	0.9595
3063	3.265	9.81	A'	0.9595
3062	3.266	19.9	A'	0.9595
3054	3.274	12.3	A'	0.9595
3053	3.275	4.5	A'	0.9595
3053	3.275	8.8	A'	0.9595
3050	3.279	0.838	A'	0.9595
3049	3.279	23.8	A'	0.9595
3049	3.28	0.0509	A'	0.9595
3047	3.282	2.15	A'	0.9595
3045	3.284	11.7	A'	0.9595
3044	3.285	1.18	A'	0.9595
1611	6.206	4.52	A'	0.9523
1604	6.236	0.14	A'	0.9523
1599	6.253	0.66	A'	0.9523
1596	6.265	1.66	A'	0.9523
1590	6.289	1.29	A'	0.9523
1581	6.326	2.01	A'	0.9523
1575	6.35	6.46	A'	0.9523
1559	6.414	0.149	A'	0.9523
1534	6.521	0.477	A'	0.9523
1526	6.551	0.769	A'	0.9523
1511	6.616	7.51	A'	0.9523
1508	6.631	2.48	A'	0.9523
1481	6.754	39.3	A'	0.9523
1477	6.773	0.618	A'	0.9523
1457	6.864	1.31	A'	0.9523
1450	6.894	0.162	A'	0.9523
1440	6.946	8.79	A'	0.9523
1429	6.999	3.8	A'	0.9523
1424	7.025	6.25	A'	0.9523
1418	7.054	2.4	A'	0.9523
1407	7.105	6.81	A'	0.9523
1380	7.248	0.306	A'	0.9523
1378	7.259	2.75	A'	0.9523
1366	7.321	0.433	A'	0.9523
1352	7.396	0.044	A'	0.9523
1350	7.409	2.03	A'	0.9523
1341	7.455	1.01	A'	0.9523
1333	7.501	3.13	A'	0.9523
1327	7.538	8.33	A'	0.9523
1313	7.613	0.942	A'	0.9523
1296	7.718	0.463	A'	0.9523
1289	7.756	2.31	A'	0.9523
1284	7.786	3.5	A'	0.9523
1273	7.854	6.22	A'	0.9523
1263	7.919	0.702	A'	0.9523
1260	7.936	6.1	A'	0.9523
1247	8.016	3.47	A'	0.9523
1240	8.065	3.11	A'	0.9523
1221	8.187	3.11	A'	0.9523
1215	8.234	5.02	A'	0.9523
1197	8.355	1.82	A'	0.9523
1192	8.39	0.174	A'	0.9523
1187	8.425	1.04	A'	0.9523
1186	8.43	1.16	A'	0.9523
1169	8.554	0.0044	A'	0.9523
1168	8.558	6.73	A'	0.9523
1167	8.568	2.12	A'	0.9523
1151	8.691	2.16	A'	0.9523
1143	8.746	0.199	A'	0.9523
1120	8.931	3.7	A'	0.9523
1114	8.973	0.451	A'	0.9523
1071	9.336	0.291	A'	0.9523
1035	9.661	3.33	A'	0.9563
1021	9.791	1.01	A'	0.9563
998.5	10.01	2.09	A'	0.9563
987.4	10.13	0.0002	A"	0.9563
986.1	10.14	0.0805	A"	0.9563
975.7	10.25	0.0801	A"	0.9563
964.3	10.37	0.0109	A"	0.9563
957	10.45	6.07	A"	0.9563
956.9	10.45	0.0005	A"	0.9563
946.1	10.57	4.21	A'	0.9563
941.2	10.62	3.16	A"	0.9563
918.5	10.89	1.38	A'	0.9563
912.7	10.96	4.7	A"	0.9563
905.3	11.05	95.1	A"	0.9563
889.6	11.24	1.34	A'	0.9563
889.2	11.25	0.004	A"	0.9563
879.6	11.37	27.4	A"	0.9563
876	11.42	2.19	A"	0.9563
863.6	11.58	1.65	A"	0.9563
863.2	11.58	0.895	A'	0.9563
849	11.78	3.28	A"	0.9563
844.1	11.85	17.3	A'	0.9563
837.5	11.94	0.192	A"	0.9563
830.7	12.04	0.0341	A'	0.9563
820.4	12.19	31.4	A"	0.9563
809.2	12.36	16.4	A"	0.9563
799.7	12.5	0.877	A'	0.9563
789.2	12.67	7.89	A"	0.9563
774.1	12.92	0.107	A"	0.9563
760.7	13.15	0.615	A'	0.9563
760.6	13.15	0.719	A"	0.9563
758.5	13.18	0.502	A"	0.9563
748.6	13.36	51.5	A"	0.9563
746.2	13.4	1.36	A'	0.9563
739.2	13.53	34	A"	0.9563
729.3	13.71	0	A"	0.9563
727.3	13.75	4.28	A'	0.9563
720	13.89	2.58	A"	0.9563
711.1	14.06	0.144	A'	0.9563
693.5	14.42	16	A'	0.9563
664	15.06	1.12	A"	0.9563
651.2	15.36	3.17	A'	0.9563
636	15.72	0.458	A'	0.9563
616.9	16.21	4.94	A"	0.9563
614	16.29	1.21	A'	0.9563
594.1	16.83	6.84	A'	0.9563
579.7	17.25	0.884	A"	0.9563
564.4	17.72	0.168	A'	0.9563
540.3	18.51	0.0568	A"	0.9563
536.5	18.64	0.363	A"	0.9563
529	18.9	0.823	A'	0.9563
522.9	19.12	1.11	A'	0.9563
521.8	19.17	0.198	A"	0.9563
511.8	19.54	4.72	A'	0.9563
484.8	20.63	1.46	A'	0.9563
484	20.66	0.832	A"	0.9563
469.4	21.3	5.56	A"	0.9563
461.5	21.67	8.97	A"	0.9563
456.7	21.9	9.53	A'	0.9563
425.7	23.49	0.0345	A'	0.9563
425.2	23.52	7.95	A"	0.9563
406	24.63	1.62	A'	0.9563
398	25.13	0.243	A"	0.9563
389.5	25.67	0.169	A"	0.9563
350.6	28.52	0.04	A"	0.9563
327.9	30.49	0.0558	A'	0.9563
316.5	31.6	1.22	A'	0.9563
311.8	32.07	0.0386	A"	0.9563
290	34.48	0.676	A"	0.9563
263.9	37.9	0.842	A"	0.9563
238.4	41.95	1.11	A'	0.9563
212	47.17	2.26	A"	0.9563
198.2	50.45	0.7	A"	0.9563
173.8	57.54	0.406	A'	0.9563
162.8	61.43	0.0002	A"	0.9563
143.4	69.75	0.0648	A"	0.9563
133.3	75.03	0.07	A'	0.9563
115	86.93	0.163	A"	0.9563
96.82	103.3	0.291	A"	0.9563
63.11	158.5	0.147	A"	0.9563
56.69	176.4	0.0588	A'	0.9563
46.42	215.4	0.015	A"	0.9563
28.65	349	0.022	A"	0.9563
18.66	535.9	0.0835	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