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All results from a given calculation for CH2CO (Ketene)

using model chemistry: MP4=FULL/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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-152.195526
Energy at 298.15K-152.196533
HF Energy-151.720158
Nuclear repulsion energy57.741375
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/6-31G*
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 3097        
2 A1 2178 2094        
3 A1 1437 1382        
4 A1 1144 1100        
5 B1 577 555        
6 B1 499 480        
7 B2 3320 3192        
8 B2 1011 972        
9 B2 433 417        

Unscaled Zero Point Vibrational Energy (zpe) 6909.7 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 6644.4 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/6-31G*
ABC
9.44096 0.33356 0.32218

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.225
C2 0.000 0.000 0.098
O3 0.000 0.000 1.286
H4 0.000 0.941 -1.763
H5 0.000 -0.941 -1.763

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.32312.51081.08391.0839
C21.32311.18762.08522.0852
O32.51081.18763.19043.1904
H41.08392.08523.19041.8824
H51.08392.08523.19041.8824

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 119.735
C2 C1 H5 119.735 H4 C1 H5 120.531
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability