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

using model chemistry: QCISD(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 QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-153.544320
Energy at 298.15K 
HF Energy-152.925381
Nuclear repulsion energy75.154412
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 QCISD(T)/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 3115 2955        
2 A1 1549 1469        
3 A1 1299 1233        
4 A1 1157 1097        
5 A1 898 852        
6 A2 3194 3030        
7 A2 1176 1115        
8 A2 1051 997        
9 B1 3208 3044        
10 B1 1174 1113        
11 B1 815 773        
12 B2 3107 2947        
13 B2 1512 1434        
14 B2 1156 1097        
15 B2 846 803        

Unscaled Zero Point Vibrational Energy (zpe) 12628.5 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 11979.4 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 QCISD(T)/cc-pVTZ
ABC
0.85127 0.73963 0.47129

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.857
C2 0.000 0.734 -0.374
C3 0.000 -0.734 -0.374
H4 0.920 1.265 -0.593
H5 -0.920 1.265 -0.593
H6 -0.920 -1.265 -0.593
H7 0.920 -1.265 -0.593

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.43301.43302.13262.13262.13262.1326
C21.43301.46791.08471.08472.21142.2114
C31.43301.46792.21142.21141.08471.0847
H42.13261.08472.21141.84023.12862.5301
H52.13261.08472.21141.84022.53013.1286
H62.13262.21141.08473.12862.53011.8402
H72.13262.21141.08472.53013.12861.8402

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 59.192 O1 C2 H4 115.087
O1 C2 H5 115.087 O1 C3 C2 59.192
O1 C3 H6 115.087 O1 C3 H7 115.087
C2 O1 C3 61.617 C2 C3 H6 119.319
C2 C3 H7 119.319 C3 C2 H4 119.319
C3 C2 H5 119.319 H4 C2 H5 116.047
H6 C3 H7 116.047
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability