NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3104	3.222	0	A_G	0.9595
3104	3.222	17.3	B_U	0.9595
3091	3.235	0	A_G	0.9595
3091	3.235	17.4	B_U	0.9595
3081	3.246	0	A_G	0.9595
3081	3.246	4.04	B_U	0.9595
3077	3.25	0	A_G	0.9595
3077	3.25	0.0286	B_U	0.9595
3075	3.252	0	A_G	0.9595
3075	3.253	0.393	B_U	0.9595
3069	3.258	0	A_G	0.9595
3069	3.258	2.73	B_U	0.9595
1587	6.3	0	A_G	0.9523
1562	6.404	229	B_U	0.9523
1545	6.471	0	A_G	0.9523
1539	6.498	28.9	B_U	0.9523
1537	6.504	0	A_G	0.9523
1520	6.579	0	A_G	0.9523
1506	6.639	12.6	B_U	0.9523
1477	6.772	35.7	B_U	0.9523
1446	6.917	16.2	B_U	0.9523
1443	6.928	0	A_G	0.9523
1440	6.944	0	A_G	0.9523
1430	6.992	32.2	B_U	0.9523
1412	7.084	2.63	B_U	0.9523
1408	7.102	0	A_G	0.9523
1400	7.145	0	A_G	0.9523
1359	7.356	112	B_U	0.9523
1359	7.358	0	A_G	0.9523
1342	7.453	0	A_G	0.9523
1339	7.466	23.8	B_U	0.9523
1326	7.54	29.3	B_U	0.9523
1286	7.775	0	A_G	0.9523
1264	7.913	0	A_G	0.9523
1262	7.923	97.5	B_U	0.9523
1232	8.12	169	B_U	0.9523
1218	8.211	0	A_G	0.9523
1192	8.388	0	A_G	0.9523
1192	8.39	12.7	B_U	0.9523
1182	8.463	0	A_G	0.9523
1181	8.47	10.1	B_U	0.9523
1158	8.633	0	A_G	0.9523
1147	8.715	8.63	B_U	0.9523
1090	9.171	0	A_G	0.9523
1085	9.219	4.94	B_U	0.9523
1064	9.4	0.844	B_U	0.9523
1045	9.566	0	A_G	0.9563
1005	9.953	0	B_G	0.9563
1003	9.966	0.472	A_U	0.9563
988.6	10.12	0	A_G	0.9563
988.5	10.12	0.378	A_U	0.9563
986.8	10.13	0	B_G	0.9563
956.4	10.46	7.93	B_U	0.9563
942.1	10.62	0	B_G	0.9563
933.9	10.71	2.69	A_U	0.9563
907.1	11.02	84.7	A_U	0.9563
898	11.14	0	B_G	0.9563
895.2	11.17	2.11	B_U	0.9563
839.1	11.92	0	B_G	0.9563
821.2	12.18	53.7	A_U	0.9563
817.9	12.23	0	A_G	0.9563
797.1	12.54	0.331	A_U	0.9563
795.1	12.58	0	B_G	0.9563
764.9	13.07	0	B_G	0.9563
758	13.19	3.02	B_U	0.9563
750.5	13.32	0	A_G	0.9563
744	13.44	35.1	A_U	0.9563
738.5	13.54	2.91	B_U	0.9563
679	14.73	18.6	A_U	0.9563
677.9	14.75	0	B_G	0.9563
648.4	15.42	0	A_G	0.9563
627.7	15.93	0	B_G	0.9563
595.9	16.78	3.52	B_U	0.9563
555.8	17.99	0.476	B_U	0.9563
554.2	18.05	8.52	A_U	0.9563
547.6	18.26	0	A_G	0.9563
533.8	18.73	0.115	A_U	0.9563
521.3	19.18	0	A_G	0.9563
506.2	19.76	0	B_G	0.9563
494.7	20.21	2.21	B_U	0.9563
486.9	20.54	0	B_G	0.9563
466.6	21.43	2.94	A_U	0.9563
464.9	21.51	4.31	B_U	0.9563
444.9	22.48	0	A_G	0.9563
391	25.58	0	B_G	0.9563
379.8	26.33	0	A_G	0.9563
338.3	29.56	0	A_G	0.9563
308.6	32.4	0.153	A_U	0.9563
280.9	35.59	0.736	A_U	0.9563
276	36.23	0	B_G	0.9563
260.2	38.44	1.56	B_U	0.9563
193.5	51.69	0	B_G	0.9563
177	56.49	9.91	A_U	0.9563
158.6	63.05	0	B_G	0.9563
93.4	107.1	0.571	A_U	0.9563
65.17	153.5	1.5	A_U	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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