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All results from a given calculation for CH2CO (Ketene)

using model chemistry: MP4=FULL/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=FULL/Def2TZVPP
 hartrees
Energy at 0K-152.427893
Energy at 298.15K-152.428908
HF Energy-151.789301
Nuclear repulsion energy58.248797
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/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 3202 3202        
2 A1 2154 2154        
3 A1 1417 1417        
4 A1 1132 1132        
5 B1 578 578        
6 B1 505 505        
7 B2 3305 3305        
8 B2 991 991        
9 B2 429 429        

Unscaled Zero Point Vibrational Energy (zpe) 6855.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6855.1 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/Def2TZVPP
ABC
9.47483 0.33934 0.32761

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.218
C2 0.000 0.000 0.101
O3 0.000 0.000 1.273
H4 0.000 0.940 -1.742
H5 0.000 -0.940 -1.742

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.31912.49091.07601.0760
C21.31911.17172.06922.0692
O32.49091.17173.15833.1583
H41.07602.06923.15831.8790
H51.07602.06923.15831.8790

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 119.172
C2 C1 H5 119.172 H4 C1 H5 121.656
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability