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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-153.094249
Energy at 298.15K 
HF Energy-152.779709
Nuclear repulsion energy72.512813
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 MP2/6-31G
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 3179 3042 3.02 179.60 0.10 0.18
2 A1 1583 1514 0.12 7.17 0.71 0.83
3 A1 1269 1214 4.00 13.56 0.11 0.19
4 A1 1155 1105 5.92 9.78 0.30 0.46
5 A1 804 769 34.00 12.90 0.66 0.80
6 A2 3266 3125 0.00 94.37 0.75 0.86
7 A2 1231 1178 0.00 5.83 0.75 0.86
8 A2 1012 968 0.00 0.01 0.75 0.86
9 B1 3283 3142 39.76 11.79 0.75 0.86
10 B1 1112 1064 1.31 17.63 0.75 0.86
11 B1 852 815 0.03 10.37 0.75 0.86
12 B2 3168 3031 17.98 6.81 0.75 0.86
13 B2 1567 1500 0.00 5.24 0.75 0.86
14 B2 1167 1116 8.53 3.23 0.75 0.86
15 B2 710 680 2.60 7.85 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12678.9 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 12131.2 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 MP2/6-31G
ABC
0.75085 0.72428 0.43339

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.923
C2 0.000 0.743 -0.408
C3 0.000 -0.743 -0.408
H4 0.920 1.281 -0.621
H5 -0.920 1.281 -0.621
H6 -0.920 -1.281 -0.621
H7 0.920 -1.281 -0.621

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.52421.52422.20742.20742.20742.2074
C21.52421.48551.08741.08742.23382.2338
C31.52421.48552.23382.23381.08741.0874
H42.20741.08742.23381.84073.15532.5628
H52.20741.08742.23381.84072.56283.1553
H62.20742.23381.08743.15532.56281.8407
H72.20742.23381.08742.56283.15531.8407

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 60.836 O1 C2 H4 114.351
O1 C2 H5 114.351 O1 C3 C2 60.836
O1 C3 H6 114.351 O1 C3 H7 114.351
C2 O1 C3 58.328 C2 C3 H6 119.693
C2 C3 H7 119.693 C3 C2 H4 119.693
C3 C2 H5 119.693 H4 C2 H5 115.633
H6 C3 H7 115.633
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability