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

using model chemistry: ROHF/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 ROHF/STO-3G
 hartrees
Energy at 0K-149.102084
Energy at 298.15K-149.101938
Nuclear repulsion energy50.632585
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 ROHF/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 3942 3942 146.79      
2 Σ 2596 2596 23.31      
3 Σ 1105 1105 2.69      
4 Π 972 972 6.35      
4 Π 811 811 33.62      
5 Π 505 505 3.36      
5 Π 446 446 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 5187.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5187.6 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 ROHF/STO-3G
B
0.33595

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.073
C2 0.000 0.000 -1.248
O3 0.000 0.000 1.279
H4 0.000 0.000 -2.312

Atom - Atom Distances (Å)
  C1 C2 O3 H4
C11.17511.35192.2394
C21.17512.52701.0644
O31.35192.52703.5913
H42.23941.06443.5913

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
Charges from optimized geometry at ROHF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.036      
2 C -0.105      
3 O -0.052      
4 H 0.120      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.075 1.075
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.575 0.000 0.000
y 0.000 -15.434 0.000
z 0.000 0.000 -13.181
Traceless
 xyz
x -0.267 0.000 0.000
y 0.000 -1.556 0.000
z 0.000 0.000 1.823
Polar
3z2-r23.647
x2-y20.859
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000