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All results from a given calculation for CH2CO (Ketene)

using model chemistry: CCSD(T)/6-31G**

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)/6-31G**
 hartrees
Energy at 0K-152.194357
Energy at 298.15K-152.195375
HF Energy-151.725546
Nuclear repulsion energy57.964948
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)/6-31G**
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 3262 3094        
2 A1 2211 2098        
3 A1 1456 1381        
4 A1 1163 1103        
5 B1 588 558        
6 B1 491 465        
7 B2 3371 3198        
8 B2 1015 963        
9 B2 432 410        

Unscaled Zero Point Vibrational Energy (zpe) 6994.8 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 6634.5 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 CCSD(T)/6-31G**
ABC
9.48791 0.33587 0.32439

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.223
C2 0.000 0.000 0.100
O3 0.000 0.000 1.280
H4 0.000 0.939 -1.752
H5 0.000 -0.939 -1.752

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.32312.50341.07761.0776
C21.32311.18032.07642.0764
O32.50341.18033.17433.1743
H41.07762.07643.17431.8777
H51.07762.07643.17431.8777

picture of Ketene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 180.000 C2 C1 H4 119.393
C2 C1 H5 119.393 H4 C1 H5 121.215
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability