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

using model chemistry: MP3=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-153.439131
Energy at 298.15K 
HF Energy-152.899554
Nuclear repulsion energy75.493538
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/6-311G*
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 3157 3157 8.91      
2 A1 1586 1586 2.25      
3 A1 1338 1338 15.71      
4 A1 1199 1199 0.01      
5 A1 935 935 67.28      
6 A2 3240 3240 0.00      
7 A2 1205 1205 0.00      
8 A2 1077 1077 0.00      
9 B1 3254 3254 50.06      
10 B1 1208 1208 5.27      
11 B1 840 840 0.06      
12 B2 3148 3148 32.67      
13 B2 1542 1542 0.02      
14 B2 1173 1173 2.67      
15 B2 910 910 7.45      

Unscaled Zero Point Vibrational Energy (zpe) 12905.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12905.4 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 MP3=FULL/6-311G*
ABC
0.87029 0.73723 0.47622

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.845
C2 0.000 0.735 -0.368
C3 0.000 -0.735 -0.368
H4 0.921 1.269 -0.586
H5 -0.921 1.269 -0.586
H6 -0.921 -1.269 -0.586
H7 0.921 -1.269 -0.586

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.41901.41902.12262.12262.12262.1226
C21.41901.46971.08631.08632.21562.2156
C31.41901.46972.21562.21561.08631.0863
H42.12261.08632.21561.84183.13522.5371
H52.12261.08632.21561.84182.53713.1352
H62.12262.21561.08633.13522.53711.8418
H72.12262.21561.08632.53713.13521.8418

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 58.811 O1 C2 H4 115.180
O1 C2 H5 115.180 O1 C3 C2 58.811
O1 C3 H6 115.180 O1 C3 H7 115.180
C2 O1 C3 62.378 C2 C3 H6 119.427
C2 C3 H7 119.427 C3 C2 H4 119.427
C3 C2 H5 119.427 H4 C2 H5 115.931
H6 C3 H7 115.931
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability