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All results from a given calculation for CH2CO (Ketene)

using model chemistry: CCSD(T)/daug-cc-pVTZ

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)/daug-cc-pVTZ
 hartrees
Energy at 0K-152.370349
Energy at 298.15K-152.371373
HF Energy-151.785686
Nuclear repulsion energy58.329517
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)/daug-cc-pVTZ
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 3192 3192        
2 A1 2182 2182        
3 A1 1412 1412        
4 A1 1149 1149        
5 B1 588 588        
6 B1 505 505        
7 B2 3297 3297        
8 B2 989 989        
9 B2 432 432        

Unscaled Zero Point Vibrational Energy (zpe) 6873.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6873.1 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 CCSD(T)/daug-cc-pVTZ
ABC
9.40230 0.34045 0.32856

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.217
C2 0.000 0.000 0.103
O3 0.000 0.000 1.270
H4 0.000 0.943 -1.740
H5 0.000 -0.943 -1.740

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.31942.48671.07881.0788
C21.31941.16732.07042.0704
O32.48671.16733.15473.1547
H41.07882.07043.15471.8863
H51.07882.07043.15471.8863

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 119.042
C2 C1 H5 119.042 H4 C1 H5 121.915
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability