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

using model chemistry: MP4=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-153.499486
Energy at 298.15K 
HF Energy-152.905316
Nuclear repulsion energy74.967898
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/6-311G**
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 3122 3002        
2 A1 1557 1497        
3 A1 1306 1256        
4 A1 1166 1121        
5 A1 896 861        
6 A2 3203 3079        
7 A2 1182 1137        
8 A2 1053 1012        
9 B1 3217 3093        
10 B1 1179 1133        
11 B1 823 791        
12 B2 3114 2994        
13 B2 1520 1461        
14 B2 1153 1108        
15 B2 845 812        

Unscaled Zero Point Vibrational Energy (zpe) 12666.8 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 12179.1 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 MP4=FULL/6-311G**
ABC
0.84912 0.73446 0.46910

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.858
C2 0.000 0.736 -0.374
C3 0.000 -0.736 -0.374
H4 0.923 1.271 -0.595
H5 -0.923 1.271 -0.595
H6 -0.923 -1.271 -0.595
H7 0.923 -1.271 -0.595

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.43461.43462.13962.13962.13962.1396
C21.43461.47231.08951.08952.22032.2203
C31.43461.47232.22032.22031.08951.0895
H42.13961.08952.22031.84613.14162.5419
H52.13961.08952.22031.84612.54193.1416
H62.13962.22031.08953.14162.54191.8461
H72.13962.22031.08952.54193.14161.8461

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 59.127 O1 C2 H4 115.237
O1 C2 H5 115.237 O1 C3 C2 59.127
O1 C3 H6 115.237 O1 C3 H7 115.237
C2 O1 C3 61.747 C2 C3 H6 119.397
C2 C3 H7 119.397 C3 C2 H4 119.397
C3 C2 H5 119.397 H4 C2 H5 115.814
H6 C3 H7 115.814
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability