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All results from a given calculation for CH2CO (Ketene)

using model chemistry: CCSD(T)/6-311G**

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)/6-311G**
 hartrees
Energy at 0K-152.262813
Energy at 298.15K-152.263842
HF Energy-151.764727
Nuclear repulsion energy58.199663
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)/6-311G**
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 3199 3086        
2 A1 2207 2129        
3 A1 1416 1366        
4 A1 1149 1109        
5 B1 580 560        
6 B1 499 482        
7 B2 3307 3190        
8 B2 992 957        
9 B2 439 424        

Unscaled Zero Point Vibrational Energy (zpe) 6894.3 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 6650.9 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)/6-311G**
ABC
9.37083 0.33880 0.32698

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.219
C2 0.000 0.000 0.105
O3 0.000 0.000 1.273
H4 0.000 0.945 -1.747
H5 0.000 -0.945 -1.747

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.32392.49221.08231.0823
C21.32391.16832.07912.0791
O32.49221.16833.16463.1646
H41.08232.07913.16461.8894
H51.08232.07913.16461.8894

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 119.205
C2 C1 H5 119.205 H4 C1 H5 121.590
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability