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All results from a given calculation for CH2CO (Ketene)

using model chemistry: MP4=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-152.327041
Energy at 298.15K-152.328045
HF Energy-151.763584
Nuclear repulsion energy58.010621
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/6-311G**
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 3207 3083        
2 A1 2169 2086        
3 A1 1406 1352        
4 A1 1128 1085        
5 B1 573 551        
6 B1 485 466        
7 B2 3314 3186        
8 B2 985 947        
9 B2 435 418        

Unscaled Zero Point Vibrational Energy (zpe) 6850.0 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 6586.2 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/6-311G**
ABC
9.38444 0.33660 0.32494

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.223
C2 0.000 0.000 0.102
O3 0.000 0.000 1.278
H4 0.000 0.944 -1.752
H5 0.000 -0.944 -1.752

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.32492.50051.08221.0822
C21.32491.17562.08052.0805
O32.50051.17563.17333.1733
H41.08222.08053.17331.8881
H51.08222.08053.17331.8881

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 119.268
C2 C1 H5 119.268 H4 C1 H5 121.463
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability