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All results from a given calculation for CH2CO (Ketene)

using model chemistry: CCSD(T)/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD(T)/6-31+G**
 hartrees
Energy at 0K-152.204048
Energy at 298.15K-152.205021
HF Energy-151.730708
Nuclear repulsion energy57.900130
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 CCSD(T)/6-31+G**
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 3250 3119        
2 A1 2180 2092        
3 A1 1447 1389        
4 A1 1156 1109        
5 B1 573 550        
6 B1 450 432        
7 B2 3361 3225        
8 B2 1011 971        
9 B2 430 412        

Unscaled Zero Point Vibrational Energy (zpe) 6928.7 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 6648.8 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 CCSD(T)/6-31+G**
ABC
9.45839 0.33507 0.32361

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.225
C2 0.000 0.000 0.101
O3 0.000 0.000 1.282
H4 0.000 0.940 -1.753
H5 0.000 -0.940 -1.753

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.32572.50661.07861.0786
C21.32571.18092.07892.0789
O32.50661.18093.17733.1773
H41.07862.07893.17731.8807
H51.07862.07893.17731.8807

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 119.333
C2 C1 H5 119.333 H4 C1 H5 121.335
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability