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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-153.335417
Energy at 298.15K 
HF Energy-152.872318
Nuclear repulsion energy75.090388
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**
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 3202 2998 10.04 177.80 0.10 0.17
2 A1 1601 1499 3.15 3.82 0.75 0.86
3 A1 1333 1249 7.74 20.75 0.15 0.26
4 A1 1191 1115 0.00 3.30 0.35 0.52
5 A1 921 863 53.44 10.98 0.75 0.86
6 A2 3291 3082 0.00 94.13 0.75 0.86
7 A2 1213 1136 0.00 4.78 0.75 0.86
8 A2 1068 1000 0.00 0.09 0.75 0.86
9 B1 3305 3095 46.18 13.30 0.75 0.86
10 B1 1189 1113 2.99 14.24 0.75 0.86
11 B1 842 789 0.11 8.19 0.75 0.86
12 B2 3193 2991 29.48 8.10 0.75 0.86
13 B2 1562 1463 1.34 6.20 0.75 0.86
14 B2 1171 1096 2.35 3.31 0.75 0.86
15 B2 872 817 9.66 4.57 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12977.1 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 12153.1 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**
ABC
0.84547 0.74228 0.46993

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

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 -0.375
C3 0.000 -0.732 -0.375
H4 0.917 1.266 -0.596
H5 -0.917 1.266 -0.596
H6 -0.917 -1.266 -0.596
H7 0.917 -1.266 -0.596

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.43711.43712.13692.13692.13692.1369
C21.43711.46441.08341.08342.20912.2091
C31.43711.46442.20912.20911.08341.0834
H42.13691.08342.20911.83363.12542.5310
H52.13691.08342.20911.83362.53103.1254
H62.13692.20911.08343.12542.53101.8336
H72.13692.20911.08342.53103.12541.8336

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 59.370 O1 C2 H4 115.231
O1 C2 H5 115.231 O1 C3 C2 59.370
O1 C3 H6 115.231 O1 C3 H7 115.231
C2 O1 C3 61.261 C2 C3 H6 119.491
C2 C3 H7 119.491 C3 C2 H4 119.491
C3 C2 H5 119.491 H4 C2 H5 115.604
H6 C3 H7 115.604
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability