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All results from a given calculation for CH2CO (Ketene)

using model chemistry: MP4/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-152.377556
Energy at 298.15K-152.378546
HF Energy-151.784268
Nuclear repulsion energy58.082319
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/daug-cc-pVTZ
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 3189 3189        
2 A1 2135 2135        
3 A1 1401 1401        
4 A1 1125 1125        
5 B1 575 575        
6 B1 488 488        
7 B2 3295 3295        
8 B2 980 980        
9 B2 425 425        

Unscaled Zero Point Vibrational Energy (zpe) 6806.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6806.8 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/daug-cc-pVTZ
ABC
9.39984 0.33753 0.32583

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.221
C2 0.000 0.000 0.101
O3 0.000 0.000 1.277
H4 0.000 0.943 -1.746
H5 0.000 -0.943 -1.746

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.32182.49781.07931.0793
C21.32181.17602.07322.0732
O32.49781.17603.16613.1661
H41.07932.07323.16611.8865
H51.07932.07323.16611.8865

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 119.075
C2 C1 H5 119.075 H4 C1 H5 121.851
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability