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

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-153.080804
Energy at 298.15K 
HF Energy-152.782646
Nuclear repulsion energy73.397597
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 CID/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 3211 3002 2.11      
2 A1 1603 1499 0.22      
3 A1 1303 1218 6.13      
4 A1 1192 1115 2.32      
5 A1 853 797 47.70      
6 A2 3288 3075 0.00      
7 A2 1243 1162 0.00      
8 A2 1047 979 0.00      
9 B1 3304 3090 40.08      
10 B1 1154 1080 3.19      
11 B1 863 807 0.08      
12 B2 3196 2988 17.97      
13 B2 1580 1478 0.04      
14 B2 1205 1127 7.65      
15 B2 794 743 2.70      

Unscaled Zero Point Vibrational Energy (zpe) 12917.3 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 12080.3 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 CID/6-31G
ABC
0.78603 0.72740 0.44552

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.899
C2 0.000 0.741 -0.396
C3 0.000 -0.741 -0.396
H4 0.917 1.279 -0.610
H5 -0.917 1.279 -0.610
H6 -0.917 -1.279 -0.610
H7 0.917 -1.279 -0.610

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.49201.49202.18052.18052.18052.1805
C21.49201.48261.08461.08462.22912.2291
C31.49201.48262.22912.22911.08461.0846
H42.18051.08462.22911.83463.14792.5581
H52.18051.08462.22911.83462.55813.1479
H62.18052.22911.08463.14792.55811.8346
H72.18052.22911.08462.55813.14791.8346

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 60.208 O1 C2 H4 114.692
O1 C2 H5 114.692 O1 C3 C2 60.208
O1 C3 H6 114.692 O1 C3 H7 114.692
C2 O1 C3 59.583 C2 C3 H6 119.720
C2 C3 H7 119.720 C3 C2 H4 119.720
C3 C2 H5 119.720 H4 C2 H5 115.493
H6 C3 H7 115.493
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability