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: QCISD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-31G**
 hartrees
Energy at 0K-152.179596
Energy at 298.15K-152.180659
HF Energy-151.726147
Nuclear repulsion energy58.104107
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 QCISD/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3278 3086 19.98      
2 A1 2223 2093 490.01      
3 A1 1471 1385 9.47      
4 A1 1177 1108 7.09      
5 B1 613 577 81.76      
6 B1 518 488 56.37      
7 B2 3387 3189 3.39      
8 B2 1026 966 5.30      
9 B2 440 414 4.50      

Unscaled Zero Point Vibrational Energy (zpe) 7066.3 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 6652.2 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 QCISD/6-31G**
ABC
9.50914 0.33759 0.32602

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.220
C2 0.000 0.000 0.100
O3 0.000 0.000 1.277
H4 0.000 0.938 -1.748
H5 0.000 -0.938 -1.748

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.31952.49691.07631.0763
C21.31951.17742.07202.0720
O32.49691.17743.16703.1670
H41.07632.07203.16701.8756
H51.07632.07203.16701.8756

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 119.384
C2 C1 H5 119.384 H4 C1 H5 121.233
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability