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All results from a given calculation for CH2CO (Ketene)

using model chemistry: MP4/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-152.243928
Energy at 298.15K-152.244910
HF Energy-151.743637
Nuclear repulsion energy57.446237
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 MP4/6-31G*
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 3220 3146        
2 A1 2171 2121        
3 A1 1436 1403        
4 A1 1141 1115        
5 B1 574 561        
6 B1 488 476        
7 B2 3320 3243        
8 B2 1010 986        
9 B2 429 419        

Unscaled Zero Point Vibrational Energy (zpe) 6893.6 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 6734.4 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/aug-cc-pVDZ
ABC
9.19744 0.33000 0.31857

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.236
C2 0.000 0.000 0.104
O3 0.000 0.000 1.291
H4 0.000 0.954 -1.766
H5 0.000 -0.954 -1.766

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.33912.52611.09121.0912
C21.33911.18702.09872.0987
O32.52611.18703.20193.2019
H41.09122.09873.20191.9072
H51.09122.09873.20191.9072

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 119.086
C2 C1 H5 119.086 H4 C1 H5 121.828
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability