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

using model chemistry: MP4=FULL/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=FULL/6-31G*
 hartrees
Energy at 0K-153.353416
Energy at 298.15K 
HF Energy-152.864636
Nuclear repulsion energy74.792048
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=FULL/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 3129 3009        
2 A1 1580 1520        
3 A1 1313 1262        
4 A1 1173 1128        
5 A1 902 867        
6 A2 3206 3083        
7 A2 1199 1153        
8 A2 1053 1012        
9 B1 3220 3097        
10 B1 1174 1129        
11 B1 831 799        
12 B2 3121 3001        
13 B2 1542 1482        
14 B2 1154 1110        
15 B2 850 817        

Unscaled Zero Point Vibrational Energy (zpe) 12722.3 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 12233.7 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 MP4=FULL/6-31G*
ABC
0.84031 0.73538 0.46661

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.863
C2 0.000 0.734 -0.376
C3 0.000 -0.734 -0.376
H4 0.922 1.275 -0.597
H5 -0.922 1.275 -0.597
H6 -0.922 -1.275 -0.597
H7 0.922 -1.275 -0.597

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.44101.44102.14682.14682.14682.1468
C21.44101.46871.09151.09152.22182.2218
C31.44101.46872.22182.22181.09151.0915
H42.14681.09152.22181.84443.14702.5499
H52.14681.09152.22181.84442.54993.1470
H62.14682.22181.09153.14702.54991.8444
H72.14682.22181.09152.54993.14701.8444

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 59.361 O1 C2 H4 115.233
O1 C2 H5 115.233 O1 C3 C2 59.361
O1 C3 H6 115.233 O1 C3 H7 115.233
C2 O1 C3 61.278 C2 C3 H6 119.688
C2 C3 H7 119.688 C3 C2 H4 119.688
C3 C2 H5 119.688 H4 C2 H5 115.323
H6 C3 H7 115.323
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability