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

using model chemistry: LSDA/3-21G*

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 LSDA/3-21G*
 hartrees
Energy at 0K-150.258170
Energy at 298.15K-150.257977
HF Energy-150.258170
Nuclear repulsion energy51.914672
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 LSDA/3-21G*
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 3425 3363 106.74      
2 Σ 2109 2071 72.09      
3 Σ 1280 1257 17.25      
4 Π 703 690 30.22      
4 Π 607 596 16.24      
5 Π 511 502 5.77      
5 Π 404 396 144.98      

Unscaled Zero Point Vibrational Energy (zpe) 4518.9 cm-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 4437.6 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 LSDA/3-21G*
B
0.35232

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.008
C2 0.000 0.000 -1.249
O3 0.000 0.000 1.221
H4 0.000 0.000 -2.320

Atom - Atom Distances (Å)
  C1 C2 O3 H4
C11.25761.21212.3283
C21.25762.46971.0707
O31.21212.46973.5403
H42.32831.07073.5403

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 LSDA/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.161      
2 C -0.071      
3 O -0.377      
4 H 0.288      


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 -1.925 1.925
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.000 0.000 0.000
y 0.000 -17.599 0.000
z 0.000 0.000 -14.523
Traceless
 xyz
x 0.061 0.000 0.000
y 0.000 -2.338 0.000
z 0.000 0.000 2.276
Polar
3z2-r24.553
x2-y21.599
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.113 0.000 0.000
y 0.000 0.977 0.000
z 0.000 0.000 4.999


<r2> (average value of r2) Å2
<r2> 36.680
(<r2>)1/2 6.056