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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-152.131435
Energy at 298.15K 
HF Energy-151.619440
Nuclear repulsion energy60.977434
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 3409 3288        
2 A1 1748 1686        
3 A1 1077 1039        
4 A1 875 844        
5 A2 506 488        
6 B1 477 460        
7 B2 3341 3223        
8 B2 938 905        
9 B2 131i 126i        

Unscaled Zero Point Vibrational Energy (zpe) 6119.5 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 5903.5 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
1.09334 0.87369 0.48562

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 0.897
C2 0.000 0.641 -0.466
C3 0.000 -0.641 -0.466
H4 0.000 1.663 -0.794
H5 0.000 -1.663 -0.794

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5
O11.50601.50602.37172.3717
C21.50601.28101.07362.3265
C31.50601.28102.32651.0736
H42.37171.07362.32653.3253
H52.37172.32651.07363.3253

picture of Oxirene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 C3 64.829 O1 C2 H4 132.977
O1 C3 C2 64.829 O1 C3 H5 132.977
C2 O1 C3 50.341 C2 C3 H5 162.193
C3 C2 H4 162.193
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability