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All results from a given calculation for C3O (Tricarbon monoxide)

using model chemistry: HF/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at HF/3-21G
 hartrees
Energy at 0K-187.274372
Energy at 298.15K-187.272584
HF Energy-187.274372
Nuclear repulsion energy77.057877
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 HF/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 2470 2237 2333.68      
2 Σ 2120 1920 11.90      
3 Σ 1042 943 0.41      
4 Π 807 731 93.81      
4 Π 807 731 93.81      
5 Π 233 211 0.81      
5 Π 233 211 0.81      

Unscaled Zero Point Vibrational Energy (zpe) 3855.9 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 3491.9 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 HF/3-21G
B
0.16302

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.009
C2 0.000 0.000 -0.752
C3 0.000 0.000 0.527
O4 0.000 0.000 1.675

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.25712.53623.6837
C21.25711.27902.4266
C32.53621.27901.1475
O43.68372.42661.1475

picture of Tricarbon monoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 180.000 C2 C3 O4 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.277      
2 C -0.348      
3 C 0.565      
4 O -0.495      


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 1.466 1.466
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.311 0.000 0.000
y 0.000 -21.311 0.000
z 0.000 0.000 -30.511
Traceless
 xyz
x 4.600 0.000 0.000
y 0.000 4.600 0.000
z 0.000 0.000 -9.201
Polar
3z2-r2-18.401
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.696 0.000 0.000
y 0.000 1.696 0.000
z 0.000 0.000 8.230


<r2> (average value of r2) Å2
<r2> 66.938
(<r2>)1/2 8.182