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All results from a given calculation for CH2CO (Ketene)

using model chemistry: MP4=FULL/3-21G

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=FULL/3-21G
 hartrees
Energy at 0K-151.212776
Energy at 298.15K-151.213931
HF Energy-150.870628
Nuclear repulsion energy57.190115
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=FULL/3-21G
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 3182 3114        
2 A1 2090 2046        
3 A1 1478 1447        
4 A1 1108 1084        
5 B1 692 677        
6 B1 548 537        
7 B2 3269 3199        
8 B2 1066 1043        
9 B2 470 460        

Unscaled Zero Point Vibrational Energy (zpe) 6950.8 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 6803.5 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=FULL/3-21G
ABC
9.55457 0.32701 0.31619

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.233
C2 0.000 0.000 0.092
O3 0.000 0.000 1.302
H4 0.000 0.936 -1.783
H5 0.000 -0.936 -1.783

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.32502.53461.08521.0852
C21.32501.20962.09532.0953
O32.53461.20963.22323.2232
H41.08522.09533.22321.8712
H51.08522.09533.22321.8712

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 120.443
C2 C1 H5 120.443 H4 C1 H5 119.114
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability