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

using model chemistry: QCISD(T)=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-153.353303
Energy at 298.15K 
HF Energy-152.864829
Nuclear repulsion energy74.849663
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 QCISD(T)=FULL/6-31G*
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 3124 3124        
2 A1 1580 1580        
3 A1 1312 1312        
4 A1 1177 1177        
5 A1 907 907        
6 A2 3198 3198        
7 A2 1198 1198        
8 A2 1054 1054        
9 B1 3212 3212        
10 B1 1177 1177        
11 B1 830 830        
12 B2 3115 3115        
13 B2 1540 1540        
14 B2 1156 1156        
15 B2 857 857        

Unscaled Zero Point Vibrational Energy (zpe) 12717.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12717.8 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 QCISD(T)=FULL/6-31G*
ABC
0.84411 0.73440 0.46742

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.861
C2 0.000 0.735 -0.375
C3 0.000 -0.735 -0.375
H4 0.922 1.275 -0.596
H5 -0.922 1.275 -0.596
H6 -0.922 -1.275 -0.596
H7 0.922 -1.275 -0.596

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.43821.43822.14502.14502.14502.1450
C21.43821.47011.09161.09162.22302.2230
C31.43821.47012.22302.22301.09161.0916
H42.14501.09162.22301.84483.14802.5508
H52.14501.09162.22301.84482.55083.1480
H62.14502.22301.09163.14802.55081.8448
H72.14502.22301.09162.55083.14801.8448

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 59.263 O1 C2 H4 115.283
O1 C2 H5 115.283 O1 C3 C2 59.263
O1 C3 H6 115.283 O1 C3 H7 115.283
C2 O1 C3 61.474 C2 C3 H6 119.668
C2 C3 H7 119.668 C3 C2 H4 119.668
C3 C2 H5 119.668 H4 C2 H5 115.337
H6 C3 H7 115.337
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability