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All results from a given calculation for CH2CO (Ketene)

using model chemistry: CCSD(T)/6-311+G(3df,2p)

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)/6-311+G(3df,2p)
 hartrees
Energy at 0K-152.357557
Energy at 298.15K-152.358590
HF Energy-151.782624
Nuclear repulsion energy58.407935
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)/6-311+G(3df,2p)
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 3150        
2 A1 2194 2166        
3 A1 1411 1393        
4 A1 1150 1135        
5 B1 585 577        
6 B1 508 501        
7 B2 3300 3257        
8 B2 988 975        
9 B2 435 429        

Unscaled Zero Point Vibrational Energy (zpe) 6881.8 cm-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 6791.7 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)/6-311+G(3df,2p)
ABC
9.42002 0.34133 0.32940

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311+G(3df,2p)

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 0.104
O3 0.000 0.000 1.268
H4 0.000 0.942 -1.740
H5 0.000 -0.942 -1.740

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.31862.48311.07891.0789
C21.31861.16452.07092.0709
O32.48311.16453.15273.1527
H41.07892.07093.15271.8845
H51.07892.07093.15271.8845

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 119.151
C2 C1 H5 119.151 H4 C1 H5 121.697
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability