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

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-153.113325
Energy at 298.15K 
HF Energy-152.780774
Nuclear repulsion energy72.841114
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 CCD/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 3141 3014 2.56      
2 A1 1569 1506 0.13      
3 A1 1264 1213 4.58      
4 A1 1159 1113 3.14      
5 A1 826 793 38.68      
6 A2 3218 3088 0.00      
7 A2 1216 1167 0.00      
8 A2 1018 976 0.00      
9 B1 3235 3104 42.20      
10 B1 1123 1077 2.50      
11 B1 845 811 0.05      
12 B2 3129 3002 17.80      
13 B2 1549 1487 0.03      
14 B2 1170 1123 7.74      
15 B2 757 726 1.80      

Unscaled Zero Point Vibrational Energy (zpe) 12609.1 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 12098.4 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 CCD/6-31G
ABC
0.77071 0.71938 0.43846

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.909
C2 0.000 0.746 -0.400
C3 0.000 -0.746 -0.400
H4 0.922 1.286 -0.617
H5 -0.922 1.286 -0.617
H6 -0.922 -1.286 -0.617
H7 0.922 -1.286 -0.617

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.50611.50612.19792.19792.19792.1979
C21.50611.49101.09071.09072.24142.2414
C31.50611.49102.24142.24141.09071.0907
H42.19791.09072.24141.84473.16482.5716
H52.19791.09072.24141.84472.57163.1648
H62.19792.24141.09073.16482.57161.8447
H72.19792.24141.09072.57163.16481.8447

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 60.331 O1 C2 H4 114.697
O1 C2 H5 114.697 O1 C3 C2 60.331
O1 C3 H6 114.697 O1 C3 H7 114.697
C2 O1 C3 59.338 C2 C3 H6 119.695
C2 C3 H7 119.695 C3 C2 H4 119.695
C3 C2 H5 119.695 H4 C2 H5 115.484
H6 C3 H7 115.484
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability