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

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-153.543694
Energy at 298.15K 
HF Energy-152.925476
Nuclear repulsion energy75.186745
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 CCSD(T)/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3118 3039        
2 A1 1549 1510        
3 A1 1300 1268        
4 A1 1158 1129        
5 A1 900 877        
6 A2 3197 3116        
7 A2 1176 1146        
8 A2 1052 1025        
9 B1 3211 3130        
10 B1 1175 1145        
11 B1 815 795        
12 B2 3110 3031        
13 B2 1512 1474        
14 B2 1157 1128        
15 B2 850 829        

Unscaled Zero Point Vibrational Energy (zpe) 12639.9 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 12321.4 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 CCSD(T)/cc-pVTZ
ABC
0.85288 0.73953 0.47168

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.856
C2 0.000 0.734 -0.373
C3 0.000 -0.734 -0.373
H4 0.920 1.265 -0.592
H5 -0.920 1.265 -0.592
H6 -0.920 -1.265 -0.592
H7 0.920 -1.265 -0.592

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.43181.43182.13172.13172.13172.1317
C21.43181.46811.08441.08442.21152.2115
C31.43181.46812.21152.21151.08441.0844
H42.13171.08442.21151.83963.12832.5302
H52.13171.08442.21151.83962.53023.1283
H62.13172.21151.08443.12832.53021.8396
H72.13172.21151.08442.53023.12831.8396

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 59.158 O1 C2 H4 115.117
O1 C2 H5 115.117 O1 C3 C2 59.158
O1 C3 H6 115.117 O1 C3 H7 115.117
C2 O1 C3 61.685 C2 C3 H6 119.321
C2 C3 H7 119.321 C3 C2 H4 119.321
C3 C2 H5 119.321 H4 C2 H5 116.028
H6 C3 H7 116.028
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability