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

using model chemistry: MP4/TZVP

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/TZVP
 hartrees
Energy at 0K-153.455846
Energy at 298.15K 
HF Energy-152.919333
Nuclear repulsion energy74.926939
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/TZVP
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 3131 3015        
2 A1 1558 1501        
3 A1 1297 1249        
4 A1 1175 1132        
5 A1 877 844        
6 A2 3215 3095        
7 A2 1194 1149        
8 A2 1057 1018        
9 B1 3229 3109        
10 B1 1178 1134        
11 B1 828 798        
12 B2 3124 3008        
13 B2 1528 1471        
14 B2 1161 1118        
15 B2 824 793        

Unscaled Zero Point Vibrational Energy (zpe) 12687.6 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 12216.8 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/TZVP
ABC
0.84258 0.73817 0.46819

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.862
C2 0.000 0.734 -0.377
C3 0.000 -0.734 -0.377
H4 0.921 1.267 -0.594
H5 -0.921 1.267 -0.594
H6 -0.921 -1.267 -0.594
H7 0.921 -1.267 -0.594

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.44011.44012.13862.13862.13862.1386
C21.44011.46881.08591.08592.21402.2140
C31.44011.46882.21402.21401.08591.0859
H42.13861.08592.21401.84193.13312.5345
H52.13861.08592.21401.84192.53453.1331
H62.13862.21401.08593.13312.53451.8419
H72.13862.21401.08592.53453.13311.8419

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 59.338 O1 C2 H4 114.977
O1 C2 H5 114.977 O1 C3 C2 59.338
O1 C3 H6 114.977 O1 C3 H7 114.977
C2 O1 C3 61.323 C2 C3 H6 119.386
C2 C3 H7 119.386 C3 C2 H4 119.386
C3 C2 H5 119.386 H4 C2 H5 116.005
H6 C3 H7 116.005
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability