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

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G3
 hartrees
Energy at 0K-153.670580
Energy at 298.15K-153.666470
HF Energy-152.867356
Nuclear repulsion energy76.350060
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 HF/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 3307 3115 10.01 189.19 0.11 0.19
2 A1 1705 1606 5.52 2.67 0.46 0.63
3 A1 1425 1343 15.96 27.60 0.17 0.29
4 A1 1309 1233 4.93 3.26 0.29 0.44
5 A1 991 934 84.50 13.00 0.74 0.85
6 A2 3377 3182 0.00 107.56 0.75 0.86
7 A2 1293 1218 0.00 4.13 0.75 0.86
8 A2 1154 1087 0.00 0.13 0.75 0.86
9 B1 3394 3198 68.43 11.72 0.75 0.86
10 B1 1289 1215 7.33 13.69 0.75 0.86
11 B1 886 835 0.03 6.84 0.75 0.86
12 B2 3293 3103 49.36 7.57 0.75 0.86
13 B2 1652 1556 1.79 5.45 0.75 0.86
14 B2 1292 1218 0.20 2.50 0.75 0.86
15 B2 976 919 11.23 9.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 13671.0 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 12880.8 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/6-31G*
ABC
0.84495 0.74105 0.46982

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.861
C2 0.000 0.732 -0.376
C3 0.000 -0.732 -0.376
H4 0.920 1.269 -0.595
H5 -0.920 1.269 -0.595
H6 -0.920 -1.269 -0.595
H7 0.920 -1.269 -0.595

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.43681.43682.13892.13892.13892.1389
C21.43681.46341.08731.08732.21272.2127
C31.43681.46342.21272.21271.08731.0873
H42.13891.08732.21271.83923.13412.5377
H52.13891.08732.21271.83922.53773.1341
H62.13892.21271.08733.13412.53771.8392
H72.13892.21271.08732.53773.13411.8392

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 58.768 O1 C2 H4 115.219
O1 C2 H5 115.219 O1 C3 C2 58.768
O1 C3 H6 115.219 O1 C3 H7 115.219
C2 O1 C3 62.464 C2 C3 H6 119.862
C2 C3 H7 119.862 C3 C2 H4 119.862
C3 C2 H5 119.862 H4 C2 H5 115.281
H6 C3 H7 115.281
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability