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

using model chemistry: CCSD(T)/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(T)/6-311G*
 hartrees
Energy at 0K-153.406924
Energy at 298.15K 
HF Energy-152.898244
Nuclear repulsion energy74.978796
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(T)/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 3099 2983        
2 A1 1559 1501        
3 A1 1304 1256        
4 A1 1167 1124        
5 A1 900 866        
6 A2 3178 3059        
7 A2 1187 1142        
8 A2 1053 1014        
9 B1 3192 3073        
10 B1 1179 1134        
11 B1 823 792        
12 B2 3090 2974        
13 B2 1520 1463        
14 B2 1146 1103        
15 B2 851 819        

Unscaled Zero Point Vibrational Energy (zpe) 12623.9 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 12151.8 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(T)/6-311G*
ABC
0.85255 0.73215 0.46944

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.855
C2 0.000 0.737 -0.373
C3 0.000 -0.737 -0.373
H4 0.924 1.274 -0.591
H5 -0.924 1.274 -0.591
H6 -0.924 -1.274 -0.591
H7 0.924 -1.274 -0.591

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.43281.43282.13742.13742.13742.1374
C21.43281.47401.09091.09092.22402.2240
C31.43281.47402.22402.22401.09091.0909
H42.13741.09092.22401.84853.14812.5483
H52.13741.09092.22401.84852.54833.1481
H62.13742.22401.09093.14812.54831.8485
H72.13742.22401.09092.54833.14811.8485

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 59.043 O1 C2 H4 115.093
O1 C2 H5 115.093 O1 C3 C2 59.043
O1 C3 H6 115.093 O1 C3 H7 115.093
C2 O1 C3 61.913 C2 C3 H6 119.498
C2 C3 H7 119.498 C3 C2 H4 119.498
C3 C2 H5 119.498 H4 C2 H5 115.833
H6 C3 H7 115.833
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability