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

using model chemistry: B3PW91/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 B3PW91/STO-3G
 hartrees
Energy at 0K-186.837831
Energy at 298.15K-186.835539
HF Energy-186.837831
Nuclear repulsion energy74.125649
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 B3PW91/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 2386 2112 746.07      
2 Σ 1965 1739 176.43      
3 Σ 972 860 0.22      
4 Π 581 514 17.70      
4 Π 581 514 17.70      
5 Π 190 168 3.18      
5 Π 190 168 3.18      

Unscaled Zero Point Vibrational Energy (zpe) 3432.3 cm-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 3037.5 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 B3PW91/STO-3G
B
0.15148

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.080
C2 0.000 0.000 -0.779
C3 0.000 0.000 0.533
O4 0.000 0.000 1.745

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.30082.61273.8245
C21.30081.31192.5237
C32.61271.31191.2118
O43.82452.52371.2118

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 B3PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.024      
2 C -0.176      
3 C 0.224      
4 O -0.072      


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 2.001 2.001
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.730 0.000 0.000
y 0.000 -18.730 0.000
z 0.000 0.000 -25.952
Traceless
 xyz
x 3.611 0.000 0.000
y 0.000 3.611 0.000
z 0.000 0.000 -7.222
Polar
3z2-r2-14.444
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 0.895 0.000 0.000
y 0.000 0.895 0.000
z 0.000 0.000 6.196


<r2> (average value of r2) Å2
<r2> 68.851
(<r2>)1/2 8.298