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

using model chemistry: HF/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-31.999346
Energy at 298.15K-31.997483
HF Energy-31.999346
Nuclear repulsion energy35.883617
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/CEP-31G*
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 2505 2249 2989.51      
2 Σ 2171 1950 120.19      
3 Σ 1030 925 0.86      
4 Π 674 606 85.19      
4 Π 674 606 85.19      
5 Π 250 224 0.50      
5 Π 250 224 0.50      

Unscaled Zero Point Vibrational Energy (zpe) 3777.1 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 3391.8 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 HF/CEP-31G*
B
0.15672

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.055
C2 0.000 0.000 -0.767
C3 0.000 0.000 0.558
O4 0.000 0.000 1.698

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.28852.61293.7528
C21.28851.32442.4643
C32.61291.32441.1399
O43.75282.46431.1399

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/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.026      
2 C 0.524      
3 C -0.582      
4 O 0.032      


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 2.000 2.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.460 0.000 0.000
y 0.000 -21.460 0.000
z 0.000 0.000 -30.152
Traceless
 xyz
x 4.346 0.000 0.000
y 0.000 4.346 0.000
z 0.000 0.000 -8.691
Polar
3z2-r2-17.383
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 2.335 0.000 0.000
y 0.000 2.335 0.000
z 0.000 0.000 9.519


<r2> (average value of r2) Å2
<r2> 52.996
(<r2>)1/2 7.280