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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-153.319421
Energy at 298.15K 
HF Energy-152.865875
Nuclear repulsion energy75.199125
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 MP3/6-31G*
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 3178 2983 8.10      
2 A1 1603 1504 2.73      
3 A1 1342 1259 11.53      
4 A1 1206 1132 0.11      
5 A1 938 881 60.06      
6 A2 3256 3056 0.00      
7 A2 1215 1140 0.00      
8 A2 1074 1008 0.00      
9 B1 3270 3069 46.60      
10 B1 1201 1127 3.56      
11 B1 844 792 0.01      
12 B2 3170 2975 28.45      
13 B2 1559 1463 0.42      
14 B2 1178 1106 2.08      
15 B2 908 852 8.70      

Unscaled Zero Point Vibrational Energy (zpe) 12971.0 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 12174.6 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 MP3/6-31G*
ABC
0.85670 0.73734 0.47193

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.854
C2 0.000 0.734 -0.372
C3 0.000 -0.734 -0.372
H4 0.920 1.272 -0.592
H5 -0.920 1.272 -0.592
H6 -0.920 -1.272 -0.592
H7 0.920 -1.272 -0.592

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.42871.42872.13392.13392.13392.1339
C21.42871.46821.08781.08782.21752.2175
C31.42871.46822.21752.21751.08781.0878
H42.13391.08782.21751.83943.13872.5433
H52.13391.08782.21751.83942.54333.1387
H62.13392.21751.08783.13872.54331.8394
H72.13392.21751.08782.54333.13871.8394

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 59.081 O1 C2 H4 115.318
O1 C2 H5 115.318 O1 C3 C2 59.081
O1 C3 H6 115.318 O1 C3 H7 115.318
C2 O1 C3 61.839 C2 C3 H6 119.613
C2 C3 H7 119.613 C3 C2 H4 119.613
C3 C2 H5 119.613 H4 C2 H5 115.444
H6 C3 H7 115.444
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability