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All results from a given calculation for CH2CO (Ketene)

using model chemistry: CCSD/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/6-311G*
 hartrees
Energy at 0K-152.226848
Energy at 298.15K-152.227937
HF Energy-151.761278
Nuclear repulsion energy58.423117
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/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 3202 3053 21.19      
2 A1 2243 2138 592.64      
3 A1 1443 1376 17.01      
4 A1 1175 1120 6.89      
5 B1 601 574 48.20      
6 B1 541 516 106.61      
7 B2 3305 3151 3.86      
8 B2 1030 982 7.04      
9 B2 455 434 2.94      

Unscaled Zero Point Vibrational Energy (zpe) 6997.1 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 6671.8 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/6-311G*
ABC
9.43954 0.34143 0.32951

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.213
C2 0.000 0.000 0.105
O3 0.000 0.000 1.268
H4 0.000 0.941 -1.747
H5 0.000 -0.941 -1.747

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.31872.48111.08191.0819
C21.31871.16242.07762.0776
O32.48111.16243.15813.1581
H41.08192.07763.15811.8825
H51.08192.07763.15811.8825

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 119.541
C2 C1 H5 119.541 H4 C1 H5 120.918
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability