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All results from a given calculation for C2H2O (Oxirene)

using model chemistry: MP4/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/TZVP
 hartrees
Energy at 0K-152.151174
Energy at 298.15K 
HF Energy-151.635837
Nuclear repulsion energy60.877329
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP4/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3423 3296        
2 A1 1759 1694        
3 A1 1074 1034        
4 A1 864 832        
5 A2 428 412        
6 B1 467 450        
7 B2 3355 3231        
8 B2 955 920        
9 B2 264i 255i        

Unscaled Zero Point Vibrational Energy (zpe) 6030.1 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 5806.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP4/TZVP
ABC
1.10304 0.86013 0.48328

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.904
C2 0.000 0.638 -0.469
C3 0.000 -0.638 -0.469
H4 0.000 1.655 -0.805
H5 0.000 -1.655 -0.805

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5
O11.51401.51402.37882.3788
C21.51401.27571.07092.3170
C31.51401.27572.31701.0709
H42.37881.07092.31703.3094
H52.37882.31701.07093.3094

picture of Oxirene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 C3 65.084 O1 C2 H4 133.195
O1 C3 C2 65.084 O1 C3 H5 133.195
C2 O1 C3 49.832 C2 C3 H5 161.722
C3 C2 H4 161.722
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability