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

using model chemistry: MP3=FULL/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=FULL/6-31G**
 hartrees
Energy at 0K-153.365955
Energy at 298.15K 
HF Energy-152.873125
Nuclear repulsion energy75.409894
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/6-31G**
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 3216 3216 9.07      
2 A1 1617 1617 3.60      
3 A1 1346 1346 10.10      
4 A1 1217 1217 0.69      
5 A1 942 942 56.58      
6 A2 3299 3299 0.00      
7 A2 1220 1220 0.00      
8 A2 1083 1083 0.00      
9 B1 3313 3313 50.23      
10 B1 1210 1210 4.53      
11 B1 847 847 0.09      
12 B2 3207 3207 31.06      
13 B2 1573 1573 1.22      
14 B2 1190 1190 1.49      
15 B2 912 912 8.18      

Unscaled Zero Point Vibrational Energy (zpe) 13095.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13095.3 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/6-31G**
ABC
0.86084 0.74187 0.47401

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.852
C2 0.000 0.733 -0.371
C3 0.000 -0.733 -0.371
H4 0.914 1.266 -0.592
H5 -0.914 1.266 -0.592
H6 -0.914 -1.266 -0.592
H7 0.914 -1.266 -0.592

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.42601.42602.12732.12732.12732.1273
C21.42601.46591.08131.08132.20912.2091
C31.42601.46592.20912.20911.08131.0813
H42.12731.08132.20911.82893.12322.5316
H52.12731.08132.20911.82892.53163.1232
H62.12732.20911.08133.12322.53161.8289
H72.12732.20911.08132.53163.12321.8289

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 59.071 O1 C2 H4 115.398
O1 C2 H5 115.398 O1 C3 C2 59.071
O1 C3 H6 115.398 O1 C3 H7 115.398
C2 O1 C3 61.857 C2 C3 H6 119.525
C2 C3 H7 119.525 C3 C2 H4 119.525
C3 C2 H5 119.525 H4 C2 H5 115.497
H6 C3 H7 115.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability