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All results from a given calculation for C2H4O (Ethylene oxide)

using model chemistry: CCSD(T)/6-31G**

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)/6-31G**
 hartrees
Energy at 0K-153.374569
Energy at 298.15K 
HF Energy-152.871970
Nuclear repulsion energy74.938877
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)/6-31G**
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 3165 3002        
2 A1 1591 1509        
3 A1 1316 1248        
4 A1 1186 1125        
5 A1 908 862        
6 A2 3245 3078        
7 A2 1203 1141        
8 A2 1061 1006        
9 B1 3259 3091        
10 B1 1182 1121        
11 B1 832 789        
12 B2 3156 2993        
13 B2 1552 1472        
14 B2 1164 1104        
15 B2 858 813        

Unscaled Zero Point Vibrational Energy (zpe) 12838.7 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 12177.5 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)/6-31G**
ABC
0.84500 0.73694 0.46784

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.861
C2 0.000 0.735 -0.375
C3 0.000 -0.735 -0.375
H4 0.918 1.271 -0.597
H5 -0.918 1.271 -0.597
H6 -0.918 -1.271 -0.597
H7 0.918 -1.271 -0.597

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.43841.43842.14132.14132.14132.1413
C21.43841.47021.08571.08572.21712.2171
C31.43841.47022.21712.21711.08571.0857
H42.14131.08572.21711.83563.13512.5416
H52.14131.08572.21711.83562.54163.1351
H62.14132.21711.08573.13512.54161.8356
H72.14132.21711.08572.54163.13511.8356

picture of Ethylene oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 C3 59.266 O1 C2 H4 115.348
O1 C2 H5 115.348 O1 C3 C2 59.266
O1 C3 H6 115.348 O1 C3 H7 115.348
C2 O1 C3 61.467 C2 C3 H6 119.564
C2 C3 H7 119.564 C3 C2 H4 119.564
C3 C2 H5 119.564 H4 C2 H5 115.423
H6 C3 H7 115.423
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability