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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-153.276781
Energy at 298.15K 
HF Energy-152.866697
Nuclear repulsion energy75.589899
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 3225 2978 8.54      
2 A1 1634 1509 3.70      
3 A1 1373 1269 12.72      
4 A1 1236 1142 0.64      
5 A1 959 886 66.42      
6 A2 3300 3048 0.00      
7 A2 1237 1143 0.00      
8 A2 1096 1013 0.00      
9 B1 3315 3062 49.49      
10 B1 1225 1132 4.15      
11 B1 858 792 0.01      
12 B2 3213 2968 32.34      
13 B2 1585 1464 0.58      
14 B2 1212 1120 1.62      
15 B2 933 862 9.99      

Unscaled Zero Point Vibrational Energy (zpe) 13201.1 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 12193.9 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
0.86712 0.74393 0.47707

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 0.848
C2 0.000 0.730 -0.370
C3 0.000 -0.730 -0.370
H4 0.916 1.267 -0.588
H5 -0.916 1.267 -0.588
H6 -0.916 -1.267 -0.588
H7 0.916 -1.267 -0.588

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.42021.42022.12302.12302.12302.1230
C21.42021.46071.08401.08402.20862.2086
C31.42021.46072.20862.20861.08401.0840
H42.12301.08402.20861.83213.12772.5350
H52.12301.08402.20861.83212.53503.1277
H62.12302.20861.08403.12772.53501.8321
H72.12302.20861.08402.53503.12771.8321

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 59.052 O1 C2 H4 115.287
O1 C2 H5 115.287 O1 C3 C2 59.052
O1 C3 H6 115.287 O1 C3 H7 115.287
C2 O1 C3 61.896 C2 C3 H6 119.704
C2 C3 H7 119.704 C3 C2 H4 119.704
C3 C2 H5 119.704 H4 C2 H5 115.351
H6 C3 H7 115.351
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability