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

using model chemistry: QCISD(T)/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)/6-31G*
 hartrees
Energy at 0K-153.341486
Energy at 298.15K 
HF Energy-152.864618
Nuclear repulsion energy74.780529
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)/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 3123 2996        
2 A1 1578 1514        
3 A1 1311 1257        
4 A1 1176 1128        
5 A1 905 868        
6 A2 3197 3067        
7 A2 1197 1149        
8 A2 1052 1009        
9 B1 3212 3081        
10 B1 1175 1127        
11 B1 829 795        
12 B2 3114 2987        
13 B2 1539 1476        
14 B2 1154 1107        
15 B2 855 820        

Unscaled Zero Point Vibrational Energy (zpe) 12707.1 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 12190.0 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)/6-31G*
ABC
0.84235 0.73320 0.46645

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.862
C2 0.000 0.736 -0.376
C3 0.000 -0.736 -0.376
H4 0.923 1.276 -0.597
H5 -0.923 1.276 -0.597
H6 -0.923 -1.276 -0.597
H7 0.923 -1.276 -0.597

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.43991.43992.14662.14662.14662.1466
C21.43991.47161.09191.09192.22452.2245
C31.43991.47162.22452.22451.09191.0919
H42.14661.09192.22451.84543.14972.5525
H52.14661.09192.22451.84542.55253.1497
H62.14662.22451.09193.14972.55251.8454
H72.14662.22451.09192.55253.14971.8454

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 59.269 O1 C2 H4 115.268
O1 C2 H5 115.268 O1 C3 C2 59.269
O1 C3 H6 115.268 O1 C3 H7 115.268
C2 O1 C3 61.462 C2 C3 H6 119.667
C2 C3 H7 119.667 C3 C2 H4 119.667
C3 C2 H5 119.667 H4 C2 H5 115.350
H6 C3 H7 115.350
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability