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: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.013031
HF Energy-0.013031
Nuclear repulsion energy56.687454
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 PM3
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 3062 2983 0.15 156.52 0.15 0.26
2 A1 1576 1535 10.56 24.30 0.00 0.00
3 A1 1300 1267 0.66 42.49 0.65 0.79
4 A1 1178 1147 1.65 6.21 0.75 0.86
5 A1 918 894 24.79 13.80 0.75 0.86
6 A2 3036 2957 0.00 107.86 0.75 0.86
7 A2 1069 1041 0.00 9.56 0.75 0.86
8 A2 890 867 0.00 1.94 0.75 0.86
9 B1 3052 2972 3.83 11.03 0.75 0.86
10 B1 1008 982 11.85 22.05 0.75 0.86
11 B1 788 767 0.00 12.57 0.75 0.86
12 B2 3061 2981 8.48 4.39 0.75 0.86
13 B2 1358 1323 1.67 4.00 0.75 0.86
14 B2 1142 1112 0.16 0.82 0.75 0.86
15 B2 933 908 4.34 24.70 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12184.3 cm-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 11867.5 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 PM3
ABC
0.86171 0.71663 0.46248

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.853
C2 0.000 0.742 -0.372
C3 0.000 -0.742 -0.372
H4 0.907 1.317 -0.591
H5 -0.907 1.317 -0.591
H6 -0.907 -1.317 -0.591
H7 0.907 -1.317 -0.591

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.43211.43212.15502.15502.15502.1550
C21.43211.48381.09641.09642.26082.2608
C31.43211.48382.26082.26081.09641.0964
H42.15501.09642.26081.81453.19892.6345
H52.15501.09642.26081.81452.63453.1989
H62.15502.26081.09643.19892.63451.8145
H72.15502.26081.09642.63453.19891.8145

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 58.799 O1 C2 H4 116.290
O1 C2 H5 116.290 O1 C3 C2 58.799
O1 C3 H6 116.290 O1 C3 H7 116.290
C2 O1 C3 62.402 C2 C3 H6 121.651
C2 C3 H7 121.651 C3 C2 H4 121.651
C3 C2 H5 121.651 H4 C2 H5 111.672
H6 C3 H7 111.672
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability