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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-153.439416
Energy at 298.15K 
HF Energy-152.905401
Nuclear repulsion energy74.995983
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 3113 3003        
2 A1 1558 1503        
3 A1 1305 1259        
4 A1 1171 1130        
5 A1 900 868        
6 A2 3192 3079        
7 A2 1183 1141        
8 A2 1055 1018        
9 B1 3206 3093        
10 B1 1182 1140        
11 B1 823 794        
12 B2 3105 2995        
13 B2 1520 1466        
14 B2 1155 1114        
15 B2 853 822        

Unscaled Zero Point Vibrational Energy (zpe) 12659.2 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 12212.3 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
0.85292 0.73228 0.46949

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 0.738 -0.372
C3 0.000 -0.738 -0.372
H4 0.924 1.272 -0.594
H5 -0.924 1.272 -0.594
H6 -0.924 -1.272 -0.594
H7 0.924 -1.272 -0.594

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.43221.43222.13822.13822.13822.1382
C21.43221.47531.08991.08992.22292.2229
C31.43221.47532.22292.22291.08991.0899
H42.13821.08992.22291.84743.14412.5441
H52.13821.08992.22291.84742.54413.1441
H62.13822.22291.08993.14412.54411.8474
H72.13822.22291.08992.54413.14411.8474

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 59.000 O1 C2 H4 115.269
O1 C2 H5 115.269 O1 C3 C2 59.000
O1 C3 H6 115.269 O1 C3 H7 115.269
C2 O1 C3 61.999 C2 C3 H6 119.363
C2 C3 H7 119.363 C3 C2 H4 119.363
C3 C2 H5 119.363 H4 C2 H5 115.875
H6 C3 H7 115.875
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability