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

using model chemistry: MP2=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-153.453985
Energy at 298.15K 
HF Energy-152.906075
Nuclear repulsion energy75.256822
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/6-311G**
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 3161 2998 9.99 203.93 0.10 0.18
2 A1 1568 1487 2.43 1.89 0.69 0.82
3 A1 1327 1259 10.74 24.18 0.14 0.25
4 A1 1174 1114 0.11 1.57 0.38 0.55
5 A1 916 869 59.51 10.38 0.75 0.86
6 A2 3249 3082 0.00 102.92 0.75 0.86
7 A2 1193 1132 0.00 2.85 0.75 0.86
8 A2 1065 1011 0.00 0.09 0.75 0.86
9 B1 3263 3095 45.70 15.49 0.75 0.86
10 B1 1192 1131 4.69 10.26 0.75 0.86
11 B1 835 792 0.00 5.70 0.75 0.86
12 B2 3152 2990 30.14 8.80 0.75 0.86
13 B2 1531 1452 0.08 5.72 0.75 0.86
14 B2 1164 1104 3.01 1.62 0.75 0.86
15 B2 868 823 8.33 3.97 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12829.0 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 12169.5 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/6-311G**
ABC
0.85531 0.74026 0.47302

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.854
C2 0.000 0.733 -0.372
C3 0.000 -0.733 -0.372
H4 0.921 1.264 -0.593
H5 -0.921 1.264 -0.593
H6 -0.921 -1.264 -0.593
H7 0.921 -1.264 -0.593

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.42891.42892.13112.13112.13112.1311
C21.42891.46661.08611.08612.21102.2110
C31.42891.46662.21102.21101.08611.0861
H42.13111.08612.21101.84263.12902.5290
H52.13111.08612.21101.84262.52903.1290
H62.13112.21101.08613.12902.52901.8426
H72.13112.21101.08612.52903.12901.8426

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 59.123 O1 C2 H4 115.174
O1 C2 H5 115.174 O1 C3 C2 59.123
O1 C3 H6 115.174 O1 C3 H7 115.174
C2 O1 C3 61.753 C2 C3 H6 119.280
C2 C3 H7 119.280 C3 C2 H4 119.280
C3 C2 H5 119.280 H4 C2 H5 116.043
H6 C3 H7 116.043
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability