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

using model chemistry: MP3/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-153.520865
Energy at 298.15K 
HF Energy-152.932703
Nuclear repulsion energy75.643877
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/Def2TZVPP
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 3170 3170 10.40      
2 A1 1577 1577 2.53      
3 A1 1330 1330 14.58      
4 A1 1192 1192 0.22      
5 A1 931 931 66.02      
6 A2 3250 3250 0.00      
7 A2 1195 1195 0.00      
8 A2 1076 1076 0.00      
9 B1 3266 3266 33.79      
10 B1 1206 1206 5.16      
11 B1 833 833 0.08      
12 B2 3160 3160 28.28      
13 B2 1536 1536 0.01      
14 B2 1188 1188 0.83      
15 B2 905 905 8.15      

Unscaled Zero Point Vibrational Energy (zpe) 12906.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12906.7 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/Def2TZVPP
ABC
0.86992 0.74309 0.47771

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.847
C2 0.000 0.733 -0.369
C3 0.000 -0.733 -0.369
H4 0.917 1.261 -0.587
H5 -0.917 1.261 -0.587
H6 -0.917 -1.261 -0.587
H7 0.917 -1.261 -0.587

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.41901.41902.11812.11812.11812.1181
C21.41901.46541.08051.08052.20552.2055
C31.41901.46542.20552.20551.08051.0805
H42.11811.08052.20551.83353.11862.5227
H52.11811.08052.20551.83352.52273.1186
H62.11812.20551.08053.11862.52271.8335
H72.11812.20551.08052.52273.11861.8335

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 58.912 O1 C2 H4 115.194
O1 C2 H5 115.194 O1 C3 C2 58.912
O1 C3 H6 115.194 O1 C3 H7 115.194
C2 O1 C3 62.175 C2 C3 H6 119.291
C2 C3 H7 119.291 C3 C2 H4 119.291
C3 C2 H5 119.291 H4 C2 H5 116.078
H6 C3 H7 116.078
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability