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All results from a given calculation for CH2CO (Ketene)

using model chemistry: CCSD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-152.274353
Energy at 298.15K-152.275307
HF Energy-151.777489
Nuclear repulsion energy58.332846
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)/TZVP
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 3217 3096        
2 A1 2200 2117        
3 A1 1430 1377        
4 A1 1157 1114        
5 B1 556 535        
6 B1 434 418        
7 B2 3323 3198        
8 B2 994 956        
9 B2 432 416        

Unscaled Zero Point Vibrational Energy (zpe) 6871.1 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 6613.4 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 CCSD(T)/TZVP
ABC
9.45665 0.34041 0.32859

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.215
C2 0.000 0.000 0.103
O3 0.000 0.000 1.271
H4 0.000 0.940 -1.744
H5 0.000 -0.940 -1.744

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.31822.48601.07861.0786
C21.31821.16792.07212.0721
O32.48601.16793.15763.1576
H41.07862.07213.15761.8808
H51.07862.07213.15761.8808

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 119.324
C2 C1 H5 119.324 H4 C1 H5 121.353
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability