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All results from a given calculation for CH2CO (Ketene)

using model chemistry: CCD/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 CCD/6-311G**
 hartrees
Energy at 0K-152.235992
Energy at 298.15K-152.237090
HF Energy-151.766229
Nuclear repulsion energy58.553102
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 CCD/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 3227 3082 23.17      
2 A1 2272 2170 624.84      
3 A1 1441 1376 13.76      
4 A1 1181 1128 5.54      
5 B1 604 577 39.96      
6 B1 549 524 101.90      
7 B2 3336 3186 4.91      
8 B2 1012 967 5.14      
9 B2 453 433 3.68      

Unscaled Zero Point Vibrational Energy (zpe) 7037.5 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 6721.5 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 CCD/6-311G**
ABC
9.40391 0.34303 0.33095

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.212
C2 0.000 0.000 0.106
O3 0.000 0.000 1.264
H4 0.000 0.943 -1.739
H5 0.000 -0.943 -1.739

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.31812.47641.08011.0801
C21.31811.15842.07172.0717
O32.47641.15843.14763.1476
H41.08012.07173.14761.8861
H51.08012.07173.14761.8861

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 119.179
C2 C1 H5 119.179 H4 C1 H5 121.643
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability