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

using model chemistry: CCSD/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/6-311G**
 hartrees
Energy at 0K-153.421374
Energy at 298.15K 
HF Energy-152.906106
Nuclear repulsion energy75.261824
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/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 3135 3135 10.16      
2 A1 1576 1576 3.40      
3 A1 1327 1327 11.95      
4 A1 1190 1190 0.35      
5 A1 919 919 61.84      
6 A2 3212 3212        
7 A2 1194 1194        
8 A2 1068 1068        
9 B1 3227 3227 55.21      
10 B1 1197 1197 5.95      
11 B1 832 832 0.01      
12 B2 3126 3126 35.67      
13 B2 1533 1533 0.28      
14 B2 1174 1174 1.80      
15 B2 882 882 8.16      

Unscaled Zero Point Vibrational Energy (zpe) 12795.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12795.7 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/6-311G**
ABC
0.86150 0.73553 0.47306

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.851
C2 0.000 0.736 -0.370
C3 0.000 -0.736 -0.370
H4 0.922 1.270 -0.591
H5 -0.922 1.270 -0.591
H6 -0.922 -1.270 -0.591
H7 0.922 -1.270 -0.591

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.42521.42522.13112.13112.13112.1311
C21.42521.47141.08821.08822.21852.2185
C31.42521.47142.21852.21851.08821.0882
H42.13111.08822.21851.84363.13872.5402
H52.13111.08822.21851.84362.54023.1387
H62.13112.21851.08823.13872.54021.8436
H72.13112.21851.08822.54023.13871.8436

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 58.921 O1 C2 H4 115.311
O1 C2 H5 115.311 O1 C3 C2 58.921
O1 C3 H6 115.311 O1 C3 H7 115.311
C2 O1 C3 62.158 C2 C3 H6 119.411
C2 C3 H7 119.411 C3 C2 H4 119.411
C3 C2 H5 119.411 H4 C2 H5 115.793
H6 C3 H7 115.793
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability