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

using model chemistry: wB97X-D/STO-3G

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 wB97X-D/STO-3G
 hartrees
Energy at 0K-186.847290
Energy at 298.15K-186.845009
HF Energy-186.847290
Nuclear repulsion energy 
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 wB97X-D/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 2417 2417 911.68      
2 Σ 2007 2007 191.05      
3 Σ 987 987 0.01      
4 Π 584 584 22.71      
4 Π 584 584 22.71      
5 Π 191 191 2.76      
5 Π 191 191 2.76      

Unscaled Zero Point Vibrational Energy (zpe) 3481.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3481.5 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 wB97X-D/STO-3G
B
0.15262

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.071
C2 0.000 0.000 -0.778
C3 0.000 0.000 0.532
O4 0.000 0.000 1.738

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.29252.60333.8090
C21.29251.31072.5165
C32.60331.31071.2057
O43.80902.51651.2057

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 wB97X-D/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.032      
2 C -0.200      
3 C 0.252      
4 O -0.085      


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 2.019 2.019
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.708 0.000 0.000
y 0.000 -18.708 0.000
z 0.000 0.000 -26.111
Traceless
 xyz
x 3.701 0.000 0.000
y 0.000 3.701 0.000
z 0.000 0.000 -7.402
Polar
3z2-r2-14.805
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 0.888 0.000 0.000
y 0.000 0.888 0.000
z 0.000 0.000 6.216


<r2> (average value of r2) Å2
<r2> 68.461
(<r2>)1/2 8.274