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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-152.247071
Energy at 298.15K-152.248105
HF Energy-151.760180
Nuclear repulsion energy58.175862
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 3179 3061        
2 A1 2206 2123        
3 A1 1425 1372        
4 A1 1152 1109        
5 B1 582 560        
6 B1 501 482        
7 B2 3283 3160        
8 B2 1015 977        
9 B2 444 428        

Unscaled Zero Point Vibrational Energy (zpe) 6893.5 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 6635.7 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)/6-311G*
ABC
9.41248 0.33847 0.32672

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 1.274
H4 0.000 0.943 -1.753
H5 0.000 -0.943 -1.753

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.32322.49221.08371.0837
C21.32321.16902.08342.0834
O32.49221.16903.17033.1703
H41.08372.08343.17031.8852
H51.08372.08343.17031.8852

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 119.566
C2 C1 H5 119.566 H4 C1 H5 120.867
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability