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

using model chemistry: MP3/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 MP3/cc-pVDZ
 hartrees
Energy at 0K-153.360118
Energy at 298.15K 
HF Energy-152.876606
Nuclear repulsion energy75.066033
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/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 3160 2995 7.92      
2 A1 1566 1484 3.66      
3 A1 1328 1258 12.49      
4 A1 1184 1122 0.49      
5 A1 928 879 57.45      
6 A2 3243 3074 0.00      
7 A2 1182 1120 0.00      
8 A2 1057 1002 0.00      
9 B1 3258 3089 50.01      
10 B1 1188 1126 5.55      
11 B1 825 782 0.00      
12 B2 3150 2986 30.70      
13 B2 1514 1435 0.34      
14 B2 1161 1101 0.65      
15 B2 901 854 6.82      

Unscaled Zero Point Vibrational Energy (zpe) 12821.1 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 12153.1 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/cc-pVDZ
ABC
0.86127 0.72823 0.47123

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.850
C2 0.000 0.739 -0.368
C3 0.000 -0.739 -0.368
H4 0.928 1.276 -0.595
H5 -0.928 1.276 -0.595
H6 -0.928 -1.276 -0.595
H7 0.928 -1.276 -0.595

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.42441.42442.13972.13972.13972.1397
C21.42441.47801.09641.09642.23052.2305
C31.42441.47802.23052.23051.09641.0964
H42.13971.09642.23051.85673.15642.5526
H52.13971.09642.23051.85672.55263.1564
H62.13972.23051.09643.15642.55261.8567
H72.13972.23051.09642.55263.15641.8567

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 58.745 O1 C2 H4 115.559
O1 C2 H5 115.559 O1 C3 C2 58.745
O1 C3 H6 115.559 O1 C3 H7 115.559
C2 O1 C3 62.510 C2 C3 H6 119.343
C2 C3 H7 119.343 C3 C2 H4 119.343
C3 C2 H5 119.343 H4 C2 H5 115.708
H6 C3 H7 115.708
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability