return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-152.305006
Energy at 298.15K 
HF Energy-151.997307
Nuclear repulsion energy72.522053
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 MP2/3-21G*
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 3184 3028 2.39 153.55 0.11 0.19
2 A1 1605 1527 0.00 8.21 0.72 0.84
3 A1 1226 1166 6.78 8.18 0.07 0.14
4 A1 1141 1085 6.09 11.45 0.25 0.40
5 A1 811 772 17.63 11.23 0.73 0.85
6 A2 3264 3105 0.00 85.26 0.75 0.86
7 A2 1224 1165 0.00 6.35 0.75 0.86
8 A2 1009 959 0.00 0.00 0.75 0.86
9 B1 3283 3123 36.14 11.51 0.75 0.86
10 B1 1122 1067 0.87 18.35 0.75 0.86
11 B1 861 819 0.05 11.43 0.75 0.86
12 B2 3172 3018 17.52 6.14 0.75 0.86
13 B2 1591 1514 0.17 5.65 0.75 0.86
14 B2 1148 1092 12.96 2.52 0.75 0.86
15 B2 759 722 2.35 7.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12699.7 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 12081.2 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 MP2/3-21G*
ABC
0.75207 0.72275 0.43313

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.923
C2 0.000 0.747 -0.404
C3 0.000 -0.747 -0.404
H4 0.920 1.273 -0.633
H5 -0.920 1.273 -0.633
H6 -0.920 -1.273 -0.633
H7 0.920 -1.273 -0.633

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.52231.52232.21062.21062.21062.2106
C21.52231.49321.08421.08422.23122.2312
C31.52231.49322.23122.23121.08421.0842
H42.21061.08422.23121.83933.14142.5466
H52.21061.08422.23121.83932.54663.1414
H62.21062.23121.08423.14142.54661.8393
H72.21062.23121.08422.54663.14141.8393

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 60.630 O1 C2 H4 114.977
O1 C2 H5 114.977 O1 C3 C2 60.630
O1 C3 H6 114.977 O1 C3 H7 114.977
C2 O1 C3 58.740 C2 C3 H6 119.063
C2 C3 H7 119.063 C3 C2 H4 119.063
C3 C2 H5 119.063 H4 C2 H5 116.033
H6 C3 H7 116.033
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability