return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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-152.242028
Energy at 298.15K-152.243115
HF Energy-151.765806
Nuclear repulsion energy58.444791
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 3221 3221 22.12      
2 A1 2243 2243 597.12      
3 A1 1436 1436 14.06      
4 A1 1171 1171 5.76      
5 B1 600 600 40.46      
6 B1 541 541 99.43      
7 B2 3328 3328 4.73      
8 B2 1009 1009 5.13      
9 B2 451 451 3.60      

Unscaled Zero Point Vibrational Energy (zpe) 6999.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6999.7 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/6-311G**
ABC
9.39820 0.34174 0.32975

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 -1.214
C2 0.000 0.000 0.105
O3 0.000 0.000 1.267
H4 0.000 0.943 -1.741
H5 0.000 -0.943 -1.741

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.31952.48121.08051.0805
C21.31951.16182.07332.0733
O32.48121.16183.15253.1525
H41.08052.07333.15251.8867
H51.08052.07333.15251.8867

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 119.181
C2 C1 H5 119.181 H4 C1 H5 121.637
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability