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All results from a given calculation for HCCO (ketenyl radical)

using model chemistry: CISD/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at CISD/6-311+G(3df,2p)
 hartrees
Energy at 0K-151.599748
Energy at 298.15K 
HF Energy-151.140124
Nuclear repulsion energy53.076473
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 CISD/6-311+G(3df,2p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 3551 3273 151.04      
2 Σ 2232 2058 545.64      
3 Σ 1383 1275 26.47      
4 Π 613 565 0.02      
4 Π 569 524 9.51      
5 Π 425 391 27.84      
5 Π 330i 305i 132.45      

Unscaled Zero Point Vibrational Energy (zpe) 4220.8 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 3890.8 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 CISD/6-311+G(3df,2p)
B
0.36686

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.024
C2 0.000 0.000 -1.230
O3 0.000 0.000 1.190
H4 0.000 0.000 -2.286

Atom - Atom Distances (Å)
  C1 C2 O3 H4
C11.25451.16542.3104
C21.25452.41991.0559
O31.16542.41993.4758
H42.31041.05593.4758

picture of ketenyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 180.000 C2 C1 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability