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All results from a given calculation for C2H2O (Oxirene)

using model chemistry: MP4/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-152.076181
Energy at 298.15K 
HF Energy-151.589369
Nuclear repulsion energy60.359599
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/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3401 3289        
2 A1 1738 1681        
3 A1 1057 1022        
4 A1 844 816        
5 A2 513 496        
6 B1 464 448        
7 B2 3335 3225        
8 B2 916 886        
9 B2 309i 299i        

Unscaled Zero Point Vibrational Energy (zpe) 5979.8 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 5781.9 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/cc-pVDZ
ABC
1.07263 0.85503 0.47577

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.907
C2 0.000 0.647 -0.470
C3 0.000 -0.647 -0.470
H4 0.000 1.677 -0.811
H5 0.000 -1.677 -0.811

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5
O11.52111.52112.40092.4009
C21.52111.29411.08502.3489
C31.52111.29412.34891.0850
H42.40091.08502.34893.3536
H52.40092.34891.08503.3536

picture of Oxirene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 C3 64.824 O1 C2 H4 133.536
O1 C3 C2 64.824 O1 C3 H5 133.536
C2 O1 C3 50.352 C2 C3 H5 161.641
C3 C2 H4 161.641
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability