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All results from a given calculation for CH2CO (Ketene)

using model chemistry: CCSD(T)/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-152.289370
Energy at 298.15K-152.290434
HF Energy-151.742203
Nuclear repulsion energy58.369126
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(2df,p)
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 3232 3232        
2 A1 2228 2228        
3 A1 1420 1420        
4 A1 1161 1161        
5 B1 596 596        
6 B1 532 532        
7 B2 3340 3340        
8 B2 1001 1001        
9 B2 443 443        

Unscaled Zero Point Vibrational Energy (zpe) 6976.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6976.6 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(2df,p)
ABC
9.44168 0.34101 0.32912

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.214
C2 0.000 0.000 0.102
O3 0.000 0.000 1.270
H4 0.000 0.941 -1.742
H5 0.000 -0.941 -1.742

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.31622.48391.07911.0791
C21.31621.16762.07032.0703
O32.48391.16763.15533.1553
H41.07912.07033.15531.8823
H51.07912.07033.15531.8823

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 119.284
C2 C1 H5 119.284 H4 C1 H5 121.432
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability