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

using model chemistry: QCISD/STO-3G

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 QCISD/STO-3G
 hartrees
Energy at 0K-149.299733
Energy at 298.15K-149.299004
HF Energy-149.113083
Nuclear repulsion energy50.107873
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 QCISD/STO-3G
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 3631 3631 91.51      
2 Σ 1987 1987 14.34      
3 Σ 1067 1067 1.98      
4 Π 560 560 5.95      
4 Π 523 523 10.52      
5 Π 393 393 0.52      
5 Π 302 302 24.39      

Unscaled Zero Point Vibrational Energy (zpe) 4231.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4231.8 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 QCISD/STO-3G
B
0.32967

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.035
C2 0.000 0.000 -1.275
O3 0.000 0.000 1.278
H4 0.000 0.000 -2.361

Atom - Atom Distances (Å)
  C1 C2 O3 H4
C11.24021.31292.3260
C21.24022.55321.0858
O31.31292.55323.6390
H42.32601.08583.6390

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