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

using model chemistry: MP4=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-153.592724
Energy at 298.15K 
HF Energy-152.925719
Nuclear repulsion energy75.313791
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/cc-pVTZ
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 3139 3022        
2 A1 1555 1498        
3 A1 1307 1259        
4 A1 1156 1113        
5 A1 897 864        
6 A2 3202 3083        
7 A2 1179 1135        
8 A2 1055 1016        
9 B1 3218 3098        
10 B1 1179 1135        
11 B1 819 789        
12 B2 3130 3014        
13 B2 1521 1464        
14 B2 1160 1117        
15 B2 839 808        

Unscaled Zero Point Vibrational Energy (zpe) 12677.0 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 12206.7 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/cc-pVTZ
ABC
0.85121 0.74573 0.47311

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.858
C2 0.000 0.731 -0.374
C3 0.000 -0.731 -0.374
H4 0.917 1.259 -0.593
H5 -0.917 1.259 -0.593
H6 -0.917 -1.259 -0.593
H7 0.917 -1.259 -0.593

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.43241.43242.12822.12822.12822.1282
C21.43241.46221.08041.08042.20202.2020
C31.43241.46222.20202.20201.08041.0804
H42.12821.08042.20201.83383.11482.5178
H52.12821.08042.20201.83382.51783.1148
H62.12822.20201.08043.11482.51781.8338
H72.12822.20201.08042.51783.11481.8338

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 59.309 O1 C2 H4 115.054
O1 C2 H5 115.054 O1 C3 C2 59.309
O1 C3 H6 115.054 O1 C3 H7 115.054
C2 O1 C3 61.382 C2 C3 H6 119.246
C2 C3 H7 119.246 C3 C2 H4 119.246
C3 C2 H5 119.246 H4 C2 H5 116.144
H6 C3 H7 116.144
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability