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All results from a given calculation for CH2CO (Ketene)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-152.268725
Energy at 298.15K-152.269719
HF Energy-151.763356
Nuclear repulsion energy57.967378
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 MP4/6-311G**
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 3201 3104        
2 A1 2163 2098        
3 A1 1406 1363        
4 A1 1126 1091        
5 B1 570 553        
6 B1 478 463        
7 B2 3309 3208        
8 B2 984 954        
9 B2 433 420        

Unscaled Zero Point Vibrational Energy (zpe) 6834.4 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 6627.3 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 MP4/6-311G**
ABC
9.37528 0.33606 0.32443

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.224
C2 0.000 0.000 0.102
O3 0.000 0.000 1.279
H4 0.000 0.944 -1.753
H5 0.000 -0.944 -1.753

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.32612.50261.08251.0825
C21.32611.17652.08162.0816
O32.50261.17653.17523.1752
H41.08252.08163.17521.8890
H51.08252.08163.17521.8890

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 119.247
C2 C1 H5 119.247 H4 C1 H5 121.506
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability