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

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-153.375599
Energy at 298.15K 
HF Energy-152.877552
Nuclear repulsion energy75.309543
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 MP3=FULL/6-31+G**
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 3218 2998 10.51      
2 A1 1604 1495 3.94      
3 A1 1338 1247 11.29      
4 A1 1213 1130 0.50      
5 A1 931 867 73.80      
6 A2 3303 3077 0.00      
7 A2 1215 1132 0.00      
8 A2 1081 1007 0.00      
9 B1 3316 3089 39.11      
10 B1 1204 1121 5.36      
11 B1 845 787 0.11      
12 B2 3210 2991 28.75      
13 B2 1564 1457 0.33      
14 B2 1198 1116 0.98      
15 B2 899 838 7.13      

Unscaled Zero Point Vibrational Energy (zpe) 13070.1 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 12176.1 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 MP3=FULL/6-31+G**
ABC
0.85760 0.74055 0.47277

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.854
C2 0.000 0.734 -0.373
C3 0.000 -0.734 -0.373
H4 0.916 1.266 -0.588
H5 -0.916 1.266 -0.588
H6 -0.916 -1.266 -0.588
H7 0.916 -1.266 -0.588

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.42971.42972.12622.12622.12622.1262
C21.42971.46741.08091.08092.21002.2100
C31.42971.46742.21002.21001.08091.0809
H42.12621.08092.21001.83183.12532.5322
H52.12621.08092.21001.83182.53223.1253
H62.12622.21001.08093.12532.53221.8318
H72.12622.21001.08092.53223.12531.8318

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 59.124 O1 C2 H4 115.041
O1 C2 H5 115.041 O1 C3 C2 59.124
O1 C3 H6 115.041 O1 C3 H7 115.041
C2 O1 C3 61.753 C2 C3 H6 119.508
C2 C3 H7 119.508 C3 C2 H4 119.508
C3 C2 H5 119.508 H4 C2 H5 115.842
H6 C3 H7 115.842
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability