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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-153.341558
Energy at 298.15K 
HF Energy-152.864417
Nuclear repulsion energy74.722521
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 MP4/6-31G*
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 3128 2987        
2 A1 1579 1508        
3 A1 1311 1252        
4 A1 1171 1118        
5 A1 900 859        
6 A2 3205 3060        
7 A2 1198 1144        
8 A2 1051 1003        
9 B1 3220 3074        
10 B1 1172 1119        
11 B1 829 792        
12 B2 3120 2979        
13 B2 1541 1471        
14 B2 1152 1100        
15 B2 847 809        

Unscaled Zero Point Vibrational Energy (zpe) 12711.9 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 12137.3 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 MP4/6-31G*
ABC
0.83853 0.73418 0.46563

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.864
C2 0.000 0.735 -0.377
C3 0.000 -0.735 -0.377
H4 0.922 1.276 -0.597
H5 -0.922 1.276 -0.597
H6 -0.922 -1.276 -0.597
H7 0.922 -1.276 -0.597

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.44271.44272.14842.14842.14842.1484
C21.44271.47021.09171.09172.22332.2233
C31.44271.47022.22332.22331.09171.0917
H42.14841.09172.22331.84503.14872.5516
H52.14841.09172.22331.84502.55163.1487
H62.14842.22331.09173.14872.55161.8450
H72.14842.22331.09172.55163.14871.8450

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 59.367 O1 C2 H4 115.218
O1 C2 H5 115.218 O1 C3 C2 59.367
O1 C3 H6 115.218 O1 C3 H7 115.218
C2 O1 C3 61.266 C2 C3 H6 119.685
C2 C3 H7 119.685 C3 C2 H4 119.685
C3 C2 H5 119.685 H4 C2 H5 115.338
H6 C3 H7 115.338
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability