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

using model chemistry: CCD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-153.527187
Energy at 298.15K 
HF Energy-152.929003
Nuclear repulsion energy75.516014
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 CCD/aug-cc-pVTZ
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 3146 3011 13.00      
2 A1 1569 1502 2.54      
3 A1 1325 1268 14.43      
4 A1 1184 1133 0.17      
5 A1 924 885 71.02      
6 A2 3226 3087 0.00      
7 A2 1188 1137 0.00      
8 A2 1068 1022 0.00      
9 B1 3240 3101 29.78      
10 B1 1192 1140 5.29      
11 B1 828 793 0.30      
12 B2 3137 3002 27.34      
13 B2 1527 1461 0.14      
14 B2 1187 1136 0.14      
15 B2 892 854 8.17      

Unscaled Zero Point Vibrational Energy (zpe) 12816.6 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 12265.5 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 CCD/aug-cc-pVTZ
ABC
0.86410 0.74308 0.47626

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.850
C2 0.000 0.732 -0.371
C3 0.000 -0.732 -0.371
H4 0.918 1.263 -0.586
H5 -0.918 1.263 -0.586
H6 -0.918 -1.263 -0.586
H7 0.918 -1.263 -0.586

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.42311.42312.12142.12142.12142.1214
C21.42311.46371.08261.08262.20672.2067
C31.42311.46372.20672.20671.08261.0826
H42.12141.08262.20671.83673.12342.5262
H52.12141.08262.20671.83672.52623.1234
H62.12142.20671.08263.12342.52621.8367
H72.12142.20671.08262.52623.12341.8367

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 59.051 O1 C2 H4 115.024
O1 C2 H5 115.024 O1 C3 C2 59.051
O1 C3 H6 115.024 O1 C3 H7 115.024
C2 O1 C3 61.898 C2 C3 H6 119.389
C2 C3 H7 119.389 C3 C2 H4 119.389
C3 C2 H5 119.389 H4 C2 H5 116.053
H6 C3 H7 116.053
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability