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All results from a given calculation for CH2CO (Ketene)

using model chemistry: MP4/daug-cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-152.246772
Energy at 298.15K-152.247785
HF Energy-151.744560
Nuclear repulsion energy57.462690
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-pVDZ
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 3188 3188        
2 A1 2113 2113        
3 A1 1393 1393        
4 A1 1111 1111        
5 B1 579 579        
6 B1 500 500        
7 B2 3305 3305        
8 B2 977 977        
9 B2 427 427        

Unscaled Zero Point Vibrational Energy (zpe) 6796.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6796.0 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-pVDZ
ABC
9.21187 0.33015 0.31873

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.235
C2 0.000 0.000 0.104
O3 0.000 0.000 1.290
H4 0.000 0.953 -1.766
H5 0.000 -0.953 -1.766

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.33892.52551.09061.0906
C21.33891.18662.09832.0983
O32.52551.18663.20123.2012
H41.09062.09833.20121.9057
H51.09062.09833.20121.9057

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 119.112
C2 C1 H5 119.112 H4 C1 H5 121.776
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability