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All results from a given calculation for CH2CO (Ketene)

using model chemistry: CCSD(T)/aug-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)/aug-cc-pVTZ
 hartrees
Energy at 0K-152.369102
Energy at 298.15K-152.370138
HF Energy-151.785405
Nuclear repulsion energy58.331749
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)/aug-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 3192 3096        
2 A1 2183 2117        
3 A1 1411 1368        
4 A1 1149 1115        
5 B1 587 570        
6 B1 507 491        
7 B2 3297 3198        
8 B2 989 959        
9 B2 434 421        

Unscaled Zero Point Vibrational Energy (zpe) 6874.6 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 6667.7 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)/aug-cc-pVTZ
ABC
9.40499 0.34048 0.32858

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

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 1.270
H4 0.000 0.943 -1.740
H5 0.000 -0.943 -1.740

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.31932.48671.07871.0787
C21.31931.16742.07022.0702
O32.48671.16743.15463.1546
H41.07872.07023.15461.8860
H51.07872.07023.15461.8860

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 119.046
C2 C1 H5 119.046 H4 C1 H5 121.907
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability