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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-153.423540
Energy at 298.15K 
HF Energy-152.884080
Nuclear repulsion energy75.306716
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 MP2/6-31G(2df,p)
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 3175 2999 9.34 168.69 0.09 0.17
2 A1 1560 1473 1.86 3.16 0.72 0.84
3 A1 1325 1251 10.37 21.25 0.14 0.24
4 A1 1167 1102 0.30 2.96 0.27 0.43
5 A1 922 871 51.97 9.21 0.75 0.86
6 A2 3264 3083 0.00 87.38 0.75 0.86
7 A2 1189 1123 0.00 3.67 0.75 0.86
8 A2 1064 1004 0.00 0.10 0.75 0.86
9 B1 3279 3097 28.67 12.15 0.75 0.86
10 B1 1184 1119 2.99 11.09 0.75 0.86
11 B1 828 782 0.00 6.08 0.75 0.86
12 B2 3167 2991 22.74 7.98 0.75 0.86
13 B2 1524 1439 0.16 5.36 0.75 0.86
14 B2 1167 1102 1.02 2.06 0.75 0.86
15 B2 876 827 8.88 3.76 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12845.3 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 12132.4 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 MP2/6-31G(2df,p)
ABC
0.85525 0.74234 0.47351

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.855
C2 0.000 0.732 -0.373
C3 0.000 -0.732 -0.373
H4 0.920 1.264 -0.592
H5 -0.920 1.264 -0.592
H6 -0.920 -1.264 -0.592
H7 0.920 -1.264 -0.592

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.42891.42892.12972.12972.12972.1297
C21.42891.46391.08481.08482.20852.2085
C31.42891.46392.20852.20851.08481.0848
H42.12971.08482.20851.83923.12632.5280
H52.12971.08482.20851.83922.52803.1263
H62.12972.20851.08483.12632.52801.8392
H72.12972.20851.08482.52803.12631.8392

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 59.186 O1 C2 H4 115.139
O1 C2 H5 115.139 O1 C3 C2 59.186
O1 C3 H6 115.139 O1 C3 H7 115.139
C2 O1 C3 61.628 C2 C3 H6 119.370
C2 C3 H7 119.370 C3 C2 H4 119.370
C3 C2 H5 119.370 H4 C2 H5 115.928
H6 C3 H7 115.928
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability