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

using model chemistry: MP2=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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-153.315691
Energy at 298.15K 
HF Energy-152.865406
Nuclear repulsion energy75.042065
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=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 3180 2997 9.25 176.64 0.10 0.18
2 A1 1599 1506 2.45 3.95 0.75 0.86
3 A1 1334 1257 8.86 20.63 0.15 0.26
4 A1 1188 1119 0.12 3.12 0.39 0.56
5 A1 922 869 56.27 11.11 0.75 0.85
6 A2 3265 3077 0.00 95.00 0.75 0.86
7 A2 1215 1144 0.00 5.00 0.75 0.86
8 A2 1067 1005 0.00 0.11 0.75 0.86
9 B1 3279 3090 43.27 13.03 0.75 0.86
10 B1 1189 1120 2.34 14.84 0.75 0.86
11 B1 844 795 0.02 8.77 0.75 0.86
12 B2 3173 2989 27.26 8.11 0.75 0.86
13 B2 1561 1470 0.62 6.28 0.75 0.86
14 B2 1169 1101 3.03 3.63 0.75 0.86
15 B2 873 823 10.29 4.53 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12928.4 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 12181.1 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=FULL/6-31G*
ABC
0.84495 0.74105 0.46982

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=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 0.732 -0.376
C3 0.000 -0.732 -0.376
H4 0.920 1.269 -0.595
H5 -0.920 1.269 -0.595
H6 -0.920 -1.269 -0.595
H7 0.920 -1.269 -0.595

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.43681.43682.13892.13892.13892.1389
C21.43681.46341.08731.08732.21272.2127
C31.43681.46342.21272.21271.08731.0873
H42.13891.08732.21271.83923.13412.5377
H52.13891.08732.21271.83922.53773.1341
H62.13892.21271.08733.13412.53771.8392
H72.13892.21271.08732.53773.13411.8392

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 59.386 O1 C2 H4 115.158
O1 C2 H5 115.158 O1 C3 C2 59.386
O1 C3 H6 115.158 O1 C3 H7 115.158
C2 O1 C3 61.227 C2 C3 H6 119.605
C2 C3 H7 119.605 C3 C2 H4 119.605
C3 C2 H5 119.605 H4 C2 H5 115.504
H6 C3 H7 115.504
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability