NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3079	3.248	0	A_G	0.9595
3079	3.248	124	B_U	0.9595
3069	3.258	0	A_G	0.9595
3069	3.259	101	B_U	0.9595
3060	3.268	0	A_G	0.9595
3060	3.268	32.1	B_U	0.9595
3052	3.277	2.06	B_U	0.9595
3052	3.277	0	A_G	0.9595
3049	3.28	0	A_G	0.9595
3049	3.28	17	B_U	0.9595
3047	3.282	4.05	B_U	0.9595
3046	3.282	0	A_G	0.9595
1606	6.227	9.95	B_U	0.9523
1603	6.239	0	A_G	0.9523
1573	6.356	8.69	B_U	0.9523
1570	6.369	0	A_G	0.9523
1564	6.392	0	A_G	0.9523
1546	6.467	0	A_G	0.9523
1536	6.509	10.1	B_U	0.9523
1474	6.782	4.27	B_U	0.9523
1460	6.85	3.76	B_U	0.9523
1459	6.854	0	A_G	0.9523
1430	6.993	0	A_G	0.9523
1427	7.008	10.4	B_U	0.9523
1408	7.104	0	A_G	0.9523
1403	7.13	0	A_G	0.9523
1402	7.131	1.73	B_U	0.9523
1375	7.274	2.28	B_U	0.9523
1357	7.371	0	A_G	0.9523
1346	7.427	0	A_G	0.9523
1324	7.554	1.37	B_U	0.9523
1317	7.593	6.23	B_U	0.9523
1291	7.748	0	A_G	0.9523
1269	7.878	3.54	B_U	0.9523
1260	7.935	0	A_G	0.9523
1242	8.05	4.57	B_U	0.9523
1222	8.184	0	A_G	0.9523
1190	8.402	0	A_G	0.9523
1182	8.458	7.98	B_U	0.9523
1174	8.515	0	A_G	0.9523
1167	8.572	3.46	B_U	0.9523
1152	8.683	0	A_G	0.9523
1140	8.769	3.16	B_U	0.9523
1084	9.222	0	A_G	0.9523
1071	9.339	5.11	B_U	0.9523
1059	9.445	1.09	B_U	0.9523
1041	9.603	0	A_G	0.9563
988.2	10.12	0	A_G	0.9563
980	10.2	0	B_G	0.9563
977.5	10.23	1.38	A_U	0.9563
970.6	10.3	1.96	A_U	0.9563
968.9	10.32	0	B_G	0.9563
949.7	10.53	0.651	B_U	0.9563
909.3	11	0	B_G	0.9563
899.6	11.12	7.76	A_U	0.9563
893.1	11.2	1.72	B_U	0.9563
885.9	11.29	95	A_U	0.9563
872.6	11.46	0	B_G	0.9563
826.3	12.1	0	B_G	0.9563
818	12.22	0	A_G	0.9563
806.8	12.39	34.7	A_U	0.9563
795.9	12.56	0	B_G	0.9563
788.7	12.68	3.93	A_U	0.9563
760	13.16	1.28	B_U	0.9563
752.8	13.28	41.8	A_U	0.9563
752.2	13.29	0	A_G	0.9563
752	13.3	0	B_G	0.9563
733.9	13.63	1.85	B_U	0.9563
688.6	14.52	0	B_G	0.9563
685.9	14.58	10.7	A_U	0.9563
650.9	15.36	0	A_G	0.9563
636.3	15.72	0	B_G	0.9563
601.2	16.63	1.75	B_U	0.9563
562.8	17.77	1.55	A_U	0.9563
554.4	18.04	1.52	B_U	0.9563
547.3	18.27	0	A_G	0.9563
542.1	18.45	3.91	A_U	0.9563
519.8	19.24	0	A_G	0.9563
517	19.34	0	B_G	0.9563
501	19.96	0	B_G	0.9563
496.7	20.13	1.67	B_U	0.9563
482.9	20.71	2.07	A_U	0.9563
466.2	21.45	4.25	B_U	0.9563
447.1	22.36	0	A_G	0.9563
388.9	25.71	0	B_G	0.9563
381.9	26.18	0	A_G	0.9563
338.7	29.53	0	A_G	0.9563
310.1	32.25	0.319	A_U	0.9563
286	34.97	0.0794	A_U	0.9563
280.7	35.62	0	B_G	0.9563
262	38.16	2.07	B_U	0.9563
197.6	50.61	0	B_G	0.9563
183.3	54.56	5.5	A_U	0.9563
159.4	62.74	0	B_G	0.9563
95.48	104.7	0.452	A_U	0.9563
64.92	154	0.398	A_U	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