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

using model chemistry: MP3=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 MP3=FULL/6-31G
 hartrees
Energy at 0K-153.107194
Energy at 298.15K 
HF Energy-152.781486
Nuclear repulsion energy73.030823
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 MP3=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 3170 3170 2.24      
2 A1 1580 1580 0.11      
3 A1 1272 1272 5.39      
4 A1 1169 1169 3.04      
5 A1 837 837 41.01      
6 A2 3249 3249 0.00      
7 A2 1224 1224 0.00      
8 A2 1029 1029 0.00      
9 B1 3266 3266 41.26      
10 B1 1135 1135 2.86      
11 B1 851 851 0.07      
12 B2 3158 3158 16.97      
13 B2 1561 1561 0.02      
14 B2 1177 1177 7.63      
15 B2 774 774 1.87      

Unscaled Zero Point Vibrational Energy (zpe) 12726.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12726.2 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 MP3=FULL/6-31G
ABC
0.77716 0.72089 0.44080

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.904
C2 0.000 0.745 -0.398
C3 0.000 -0.745 -0.398
H4 0.921 1.283 -0.615
H5 -0.921 1.283 -0.615
H6 -0.921 -1.283 -0.615
H7 0.921 -1.283 -0.615

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.50061.50062.19152.19152.19152.1915
C21.50061.49041.08821.08822.23832.2383
C31.50061.49042.23832.23831.08821.0882
H42.19151.08822.23831.84113.15892.5669
H52.19151.08822.23831.84112.56693.1589
H62.19152.23831.08823.15892.56691.8411
H72.19152.23831.08822.56693.15891.8411

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 60.225 O1 C2 H4 114.737
O1 C2 H5 114.737 O1 C3 C2 60.225
O1 C3 H6 114.737 O1 C3 H7 114.737
C2 O1 C3 59.550 C2 C3 H6 119.648
C2 C3 H7 119.648 C3 C2 H4 119.648
C3 C2 H5 119.648 H4 C2 H5 115.552
H6 C3 H7 115.552
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability