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

using model chemistry: CID/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 CID/Def2TZVPP
 hartrees
Energy at 0K-153.455963
Energy at 298.15K 
HF Energy-152.933333
Nuclear repulsion energy76.114967
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 CID/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 3225 3225 11.28      
2 A1 1619 1619 3.36      
3 A1 1371 1371 15.76      
4 A1 1230 1230 0.99      
5 A1 957 957 74.16      
6 A2 3303 3303 0.00      
7 A2 1225 1225 0.00      
8 A2 1105 1105 0.00      
9 B1 3319 3319 35.35      
10 B1 1235 1235 5.80      
11 B1 852 852 0.11      
12 B2 3214 3214 31.53      
13 B2 1573 1573 0.01      
14 B2 1230 1230 0.51      
15 B2 937 937 10.17      

Unscaled Zero Point Vibrational Energy (zpe) 13197.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13197.7 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 CID/Def2TZVPP
ABC
0.88151 0.75206 0.48388

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.841
C2 0.000 0.727 -0.366
C3 0.000 -0.727 -0.366
H4 0.912 1.257 -0.582
H5 -0.912 1.257 -0.582
H6 -0.912 -1.257 -0.582
H7 0.912 -1.257 -0.582

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.40931.40932.10612.10612.10612.1061
C21.40931.45471.07611.07612.19422.1942
C31.40931.45472.19422.19421.07611.0761
H42.10611.07612.19421.82323.10522.5135
H52.10611.07612.19421.82322.51353.1052
H62.10612.19421.07613.10522.51351.8232
H72.10612.19421.07612.51353.10521.8232

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 58.928 O1 C2 H4 115.199
O1 C2 H5 115.199 O1 C3 C2 58.928
O1 C3 H6 115.199 O1 C3 H7 115.199
C2 O1 C3 62.144 C2 C3 H6 119.470
C2 C3 H7 119.470 C3 C2 H4 119.470
C3 C2 H5 119.470 H4 C2 H5 115.811
H6 C3 H7 115.811
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability