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

using model chemistry: MP4/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-153.422615
Energy at 298.15K 
HF Energy-152.886338
Nuclear repulsion energy74.093024
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/daug-cc-pVDZ
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 3111 3111        
2 A1 1517 1517        
3 A1 1273 1273        
4 A1 1115 1115        
5 A1 856 856        
6 A2 3202 3202        
7 A2 1154 1154        
8 A2 1022 1022        
9 B1 3217 3217        
10 B1 1133 1133        
11 B1 798 798        
12 B2 3104 3104        
13 B2 1482 1482        
14 B2 1131 1131        
15 B2 782 782        

Unscaled Zero Point Vibrational Energy (zpe) 12447.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12447.2 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/daug-cc-pVDZ
ABC
0.82036 0.72481 0.45803

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.874
C2 0.000 0.741 -0.384
C3 0.000 -0.741 -0.384
H4 0.932 1.279 -0.595
H5 -0.932 1.279 -0.595
H6 -0.932 -1.279 -0.595
H7 0.932 -1.279 -0.595

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.45961.45962.15872.15872.15872.1587
C21.45961.48131.09651.09652.23392.2339
C31.45961.48132.23392.23391.09651.0965
H42.15871.09652.23391.86383.16442.5573
H52.15871.09652.23391.86382.55733.1644
H62.15872.23391.09653.16442.55731.8638
H72.15872.23391.09652.55733.16441.8638

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 59.506 O1 C2 H4 114.495
O1 C2 H5 114.495 O1 C3 C2 59.506
O1 C3 H6 114.495 O1 C3 H7 114.495
C2 O1 C3 60.989 C2 C3 H6 119.381
C2 C3 H7 119.381 C3 C2 H4 119.381
C3 C2 H5 119.381 H4 C2 H5 116.403
H6 C3 H7 116.403
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability