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

using model chemistry: CCSD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-153.453817
Energy at 298.15K 
HF Energy-152.919750
Nuclear repulsion energy75.059586
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)/TZVP
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 3128 3011        
2 A1 1561 1503        
3 A1 1301 1252        
4 A1 1184 1139        
5 A1 888 855        
6 A2 3209 3089        
7 A2 1194 1149        
8 A2 1062 1022        
9 B1 3223 3103        
10 B1 1185 1140        
11 B1 829 798        
12 B2 3121 3004        
13 B2 1529 1471        
14 B2 1166 1123        
15 B2 841 809        

Unscaled Zero Point Vibrational Energy (zpe) 12709.9 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 12233.3 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)/TZVP
ABC
0.84975 0.73730 0.47001

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.858
C2 0.000 0.735 -0.374
C3 0.000 -0.735 -0.374
H4 0.921 1.268 -0.593
H5 -0.921 1.268 -0.593
H6 -0.921 -1.268 -0.593
H7 0.921 -1.268 -0.593

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.43461.43462.13512.13512.13512.1351
C21.43461.47011.08601.08602.21512.2151
C31.43461.47012.21512.21511.08601.0860
H42.13511.08602.21511.84153.13382.5356
H52.13511.08602.21511.84152.53563.1338
H62.13512.21511.08603.13382.53561.8415
H72.13512.21511.08602.53563.13381.8415

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 59.180 O1 C2 H4 115.086
O1 C2 H5 115.086 O1 C3 C2 59.180
O1 C3 H6 115.086 O1 C3 H7 115.086
C2 O1 C3 61.641 C2 C3 H6 119.380
C2 C3 H7 119.380 C3 C2 H4 119.380
C3 C2 H5 119.380 H4 C2 H5 115.964
H6 C3 H7 115.964
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability