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All results from a given calculation for CCO (Dicarbon monoxide)

using model chemistry: ROHF/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ
Energy calculated at ROHF/6-31G*
 hartrees
Energy at 0K-150.462156
Energy at 298.15K-150.460672
HF Energy-150.462156
Nuclear repulsion energy46.556375
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/6-31G*
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 2221 1977 368.22      
2 Σ 1171 1042 0.00      
3 Π 455 405 74.20      
3 Π 455 405 74.20      

Unscaled Zero Point Vibrational Energy (zpe) 2150.7 cm-1
Scaled (by 0.8904) Zero Point Vibrational Energy (zpe) 1915.0 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/6-31G*
B
0.39516

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.404
C2 0.000 0.000 -0.049
O3 0.000 0.000 1.090

Atom - Atom Distances (Å)
  C1 C2 O3
C11.35422.4932
C21.35421.1390
O32.49321.1390

picture of Dicarbon monoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.078      
2 C 0.411      
3 O -0.333      


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 1.420 1.420
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.564 0.000 0.000
y 0.000 -15.564 0.000
z 0.000 0.000 -23.077
Traceless
 xyz
x 3.757 0.000 0.000
y 0.000 3.757 0.000
z 0.000 0.000 -7.513
Polar
3z2-r2-15.026
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 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> 32.618
(<r2>)1/2 5.711