return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD/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 CCSD/6-311G*
 hartrees
Energy at 0K-153.389891
Energy at 298.15K 
HF Energy-152.898976
Nuclear repulsion energy75.242139
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 CCSD/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 2977 10.31      
2 A1 1575 1502 2.44      
3 A1 1325 1263 13.41      
4 A1 1186 1131 0.04      
5 A1 918 875 66.53      
6 A2 3200 3052        
7 A2 1198 1142        
8 A2 1066 1016        
9 B1 3215 3065 56.59      
10 B1 1194 1138 4.66      
11 B1 832 793 0.02      
12 B2 3112 2968 37.89      
13 B2 1532 1460 0.02      
14 B2 1163 1109 2.73      
15 B2 881 840 8.61      

Unscaled Zero Point Vibrational Energy (zpe) 12758.8 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 12165.5 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 CCSD/6-311G*
ABC
0.86100 0.73531 0.47297

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.851
C2 0.000 0.735 -0.371
C3 0.000 -0.735 -0.371
H4 0.923 1.272 -0.588
H5 -0.923 1.272 -0.588
H6 -0.923 -1.272 -0.588
H7 0.923 -1.272 -0.588

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.42591.42592.13022.13022.13022.1302
C21.42591.47041.08911.08912.21962.2196
C31.42591.47042.21962.21961.08911.0891
H42.13021.08912.21961.84533.14252.5437
H52.13021.08912.21961.84532.54373.1425
H62.13022.21961.08913.14252.54371.8453
H72.13022.21961.08912.54373.14251.8453

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 58.960 O1 C2 H4 115.122
O1 C2 H5 115.122 O1 C3 C2 58.960
O1 C3 H6 115.122 O1 C3 H7 115.122
C2 O1 C3 62.079 C2 C3 H6 119.520
C2 C3 H7 119.520 C3 C2 H4 119.520
C3 C2 H5 119.520 H4 C2 H5 115.802
H6 C3 H7 115.802
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability