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

using model chemistry: MP2/CEP-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/CEP-31G*
 hartrees
Energy at 0K-29.357662
Energy at 298.15K 
HF Energy-28.940572
Nuclear repulsion energy41.833599
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/CEP-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 3166 3006 15.74 204.40 0.10 0.19
2 A1 1565 1486 2.65 6.76 0.31 0.47
3 A1 1307 1241 7.91 29.11 0.17 0.29
4 A1 1160 1102 0.16 3.60 0.25 0.39
5 A1 901 856 80.60 10.99 0.71 0.83
6 A2 3264 3099 0.00 87.17 0.75 0.86
7 A2 1181 1121 0.00 3.38 0.75 0.86
8 A2 1041 988 0.00 0.04 0.75 0.86
9 B1 3281 3115 63.03 14.71 0.75 0.86
10 B1 1158 1099 2.39 10.90 0.75 0.86
11 B1 822 781 0.39 6.97 0.75 0.86
12 B2 3157 2998 45.42 10.52 0.75 0.86
13 B2 1521 1444 0.20 4.86 0.75 0.86
14 B2 1124 1067 2.56 1.00 0.75 0.86
15 B2 846 803 8.22 8.71 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12747.4 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 12102.4 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/CEP-31G*
ABC
0.82953 0.71737 0.45800

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.868
C2 0.000 0.746 -0.381
C3 0.000 -0.746 -0.381
H4 0.933 1.284 -0.593
H5 -0.933 1.284 -0.593
H6 -0.933 -1.284 -0.593
H7 0.933 -1.284 -0.593

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.45431.45432.15672.15672.15672.1567
C21.45431.49171.09741.09742.24352.2435
C31.45431.49172.24352.24351.09741.0974
H42.15671.09742.24351.86553.17332.5671
H52.15671.09742.24351.86552.56713.1733
H62.15672.24351.09743.17332.56711.8655
H72.15672.24351.09742.56713.17331.8655

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 59.146 O1 C2 H4 114.667
O1 C2 H5 114.667 O1 C3 C2 59.146
O1 C3 H6 114.667 O1 C3 H7 114.667
C2 O1 C3 61.708 C2 C3 H6 119.342
C2 C3 H7 119.342 C3 C2 H4 119.342
C3 C2 H5 119.342 H4 C2 H5 116.419
H6 C3 H7 116.419
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability