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All results from a given calculation for CH2CO (Ketene)

using model chemistry: CCSD(T)=FULL/TZVP

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)=FULL/TZVP
 hartrees
Energy at 0K-152.327694
Energy at 298.15K-152.328670
HF Energy-151.777658
Nuclear repulsion energy58.372261
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)=FULL/TZVP
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 3214 3073        
2 A1 2202 2106        
3 A1 1428 1365        
4 A1 1155 1104        
5 B1 559 535        
6 B1 445 425        
7 B2 3322 3176        
8 B2 1001 957        
9 B2 442 422        

Unscaled Zero Point Vibrational Energy (zpe) 6883.7 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 6580.8 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)=FULL/TZVP
ABC
9.47007 0.34088 0.32903

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.215
C2 0.000 0.000 0.103
O3 0.000 0.000 1.270
H4 0.000 0.940 -1.743
H5 0.000 -0.940 -1.743

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C11.31722.48431.07811.0781
C21.31721.16702.07112.0711
O32.48431.16703.15583.1558
H41.07812.07113.15581.8795
H51.07812.07113.15581.8795

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 119.347
C2 C1 H5 119.347 H4 C1 H5 121.305
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability