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

using model chemistry: CCD/cc-pCVDZ

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/cc-pCVDZ
 hartrees
Energy at 0K-153.369405
Energy at 298.15K-153.374120
Nuclear repulsion energy75.041490
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/cc-pCVDZ
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 3141 3141 8.46      
2 A1 1566 1566 3.75      
3 A1 1326 1326 11.81      
4 A1 1183 1183 0.60      
5 A1 924 924 57.56      
6 A2 3223 3223 0.00      
7 A2 1181 1181 0.00      
8 A2 1054 1054 0.00      
9 B1 3238 3238 51.37      
10 B1 1184 1184 5.23      
11 B1 825 825 0.01      
12 B2 3130 3130 32.25      
13 B2 1513 1513 0.38      
14 B2 1163 1163 0.69      
15 B2 895 895 7.25      

Unscaled Zero Point Vibrational Energy (zpe) 12771.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12771.8 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/cc-pCVDZ
ABC
0.85899 0.72927 0.47098

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.851
C2 0.000 0.738 -0.369
C3 0.000 -0.738 -0.369
H4 0.928 1.277 -0.596
H5 -0.928 1.277 -0.596
H6 -0.928 -1.277 -0.596
H7 0.928 -1.277 -0.596

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.42561.42562.14142.14142.14142.1414
C21.42561.47581.09721.09722.23002.2300
C31.42561.47582.23002.23001.09721.0972
H42.14141.09722.23001.85663.15752.5539
H52.14141.09722.23001.85662.55393.1575
H62.14142.23001.09723.15752.55391.8566
H72.14142.23001.09722.55393.15751.8566

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 58.827 O1 C2 H4 115.552
O1 C2 H5 115.552 O1 C3 C2 58.827
O1 C3 H6 115.552 O1 C3 H7 115.552
C2 O1 C3 62.346 C2 C3 H6 119.426
C2 C3 H7 119.426 C3 C2 H4 119.426
C3 C2 H5 119.426 H4 C2 H5 115.573
H6 C3 H7 115.573
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability