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EGS Structure and Spectroscopic Constants

Open configuration in the electronic ground state (EGS)
Equilibrium: tree oxygen atoms forming the isosceles triangle (apex angle qe=116.7542°, two equal bonds re=1.27173 Å)
Normal mode vibrations
"Stretching" symmetric vibration q1 "Bending" vibration q2 "Stretching" asymmetric vibration q3
Spectroscopic constants
Isotopic species Calculated Rot.parameters of Vib.ground state, cm-1 Fundamental vibration wavenumbers, cm-1
 formula   code   mass, a.u.   Q(296K)    (*)   abundance, %   A   B   C   (*)   ν1   ν2   ν3   (*) 
 16O16O16O  666  47.984745  3473.00    99.2901000000  3.55366659  0.44528320  0.39475182    1103.137  700.931  1042.084   
 16O17O16O  676  48.988960  3543.00    0.0370237000  3.41407204  0.44534406  0.39299485    1087.829  697.079  1024.396   
 16O18O16O  686  49.988991  3599.00    0.1990970000  3.29049897  0.44539922  0.39132965    1074.308  693.306  1008.453   
 18O16O18O  868  51.993237  4050.00    0.0004192288  3.42167473  0.39579007  0.35397425    1072.217  668.085  1019.349   
 18O18O18O  888  53.997482  4145.00    0.0000008615  3.15849614  0.39589524  0.35100099    1041.556  661.492  984.819   
 16O16O17O  667  48.988960  7159.00    0.0740475000  3.51880145  0.43201005  0.38386595    1095.693  692.435  1035.359   
 16O17O17O  677  49.993179  7353.90    0.0000288098  3.37920213  0.43206039  0.38217676    1080.153  688.758  1017.534  # 
 16O16O18O  668  49.988991  7385.00    0.3981940000  3.48818517  0.42000833  0.37400895    1090.354  684.613  1028.112   
 17O16O17O  767  49.993179  7489.00  *  0.0000144049  3.48365021  0.41902918  0.37317932    1086.715  683.867  1030.037  * 
 16O18O17O  687  50.993206  7565.00  *  0.0001554214  3.25564313  0.43210784  0.38055432    1066.365  685.153  1001.511  * 
 16O17O18O  678  50.993206  7649.00  *  0.0001554214  3.34860682  0.42004153  0.37235370    1074.586  681.048  1010.129  * 
 17O16O18O  768  50.993206  7745.00  *  0.0001554214  3.45278049  0.40729198  0.36349812    1080.080  675.979  1024.026  * 
 16O18O18O  688  51.993237  7747.00    0.0008384576  3.22506213  0.42006895  0.37077963    1060.708  677.504  993.925   
 17O18O17O  787  51.997421  7848.00  *  0.0000000296  3.22047353  0.41913924  0.36999366    1056.916  676.853  996.016  * 
 17O17O18O  778  51.997421  7937.00  *  0.0000000592  3.31317329  0.40734297  0.36191666    1064.067  672.567  1006.012  * 
 17O18O18O  788  52.997452  8115.00  *  0.0000003194  3.18961191  0.40738833  0.36041188    1049.873  669.209  989.764  * 
 18O17O18O  878  52.997452  8214.00  *  0.0000001597  3.28206992  0.39584625  0.35245207    1055.924  664.755  1001.142  * 
 17O17O17O  777  50.997395  135651.00    0.0000000055  3.34403849  0.41908646  0.37154579    1070.946  680.320  1012.163   
Notes
(*) Q(296K) Values marked by asreisk are the parttion sums were calculated by R.Gamache (ref.[T101]). All other values are taken from original papers on analysis of high resolution spectra (sf. H-section of the References).
(*) v1,v2,v3 Values marked by asreisk are theoretical estimations; value marked by '#' the centers of the v1 and v3 band are borrowed from the experimental paper [H138] and for the v2 band the theoretical estimation is given. All other values All other values are are given as originally obtained from experimental high resolution spectra (sf. H-section of the References).