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All results from a given calculation for C2H2O (Oxirene)

using model chemistry: CCSD(T)/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/6-311G*
 hartrees
Energy at 0K-152.114279
Energy at 298.15K 
HF Energy-151.613058
Nuclear repulsion energy60.940560
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 CCSD(T)/6-311G*
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 3381 3254        
2 A1 1746 1681        
3 A1 1069 1029        
4 A1 861 829        
5 A2 384 370        
6 B1 439 422        
7 B2 3313 3189        
8 B2 899 866        
9 B2 155i 150i        

Unscaled Zero Point Vibrational Energy (zpe) 5968.4 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 5745.2 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 CCSD(T)/6-311G*
ABC
1.09197 0.87277 0.48507

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.898
C2 0.000 0.641 -0.466
C3 0.000 -0.641 -0.466
H4 0.000 1.665 -0.794
H5 0.000 -1.665 -0.794

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5
O11.50671.50672.37372.3737
C21.50671.28121.07572.3289
C31.50671.28122.32891.0757
H42.37371.07572.32893.3303
H52.37372.32891.07573.3303

picture of Oxirene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 C3 64.839 O1 C2 H4 132.911
O1 C3 C2 64.839 O1 C3 H5 132.911
C2 O1 C3 50.322 C2 C3 H5 162.250
C3 C2 H4 162.250
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability