return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2CO (Ketene)

using model chemistry: CCSD(T)/Def2TZVPP

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)/Def2TZVPP
 hartrees
Energy at 0K-152.362892
Energy at 298.15K-152.363927
HF Energy-151.790113
Nuclear repulsion energy58.378709
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)/Def2TZVPP
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 3202 3202        
2 A1 2193 2193        
3 A1 1422 1422        
4 A1 1153 1153        
5 B1 586 586        
6 B1 511 511        
7 B2 3308 3308        
8 B2 995 995        
9 B2 435 435        

Unscaled Zero Point Vibrational Energy (zpe) 6903.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6903.3 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)/Def2TZVPP
ABC
9.42937 0.34093 0.32903

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.216
C2 0.000 0.000 0.103
O3 0.000 0.000 1.269
H4 0.000 0.942 -1.740
H5 0.000 -0.942 -1.740

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.31922.48491.07781.0778
C21.31921.16572.06992.0699
O32.48491.16573.15283.1528
H41.07782.06993.15281.8836
H51.07782.06993.15281.8836

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 119.092
C2 C1 H5 119.092 H4 C1 H5 121.815
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability