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All results from a given calculation for CH2CO (Ketene)

using model chemistry: MP4/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-152.369698
Energy at 298.15K-152.370700
HF Energy-151.788772
Nuclear repulsion energy58.138800
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/Def2TZVPP
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 3200 3200        
2 A1 2149 2149        
3 A1 1411 1411        
4 A1 1129 1129        
5 B1 574 574        
6 B1 493 493        
7 B2 3307 3307        
8 B2 987 987        
9 B2 428 428        

Unscaled Zero Point Vibrational Energy (zpe) 6838.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6838.8 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/Def2TZVPP
ABC
9.42954 0.33810 0.32640

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/Def2TZVPP

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 0.101
O3 0.000 0.000 1.275
H4 0.000 0.942 -1.745
H5 0.000 -0.942 -1.745

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.32142.49551.07821.0782
C21.32141.17412.07262.0726
O32.49551.17413.16383.1638
H41.07822.07263.16381.8835
H51.07822.07263.16381.8835

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 119.132
C2 C1 H5 119.132 H4 C1 H5 121.736
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability