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

using model chemistry: LSDA/6-31G**

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 LSDA/6-31G**
 hartrees
Energy at 0K-188.321147
Energy at 298.15K-188.319047
HF Energy-188.321147
Nuclear repulsion energy75.811282
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 LSDA/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 2357 2313 1054.53      
2 Σ 1945 1909 27.36      
3 Σ 960 942 3.74      
4 Π 601 590 19.62      
4 Π 601 590 19.62      
5 Π 196 192 8.62      
5 Π 196 192 8.62      

Unscaled Zero Point Vibrational Energy (zpe) 3427.8 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 3363.7 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 LSDA/6-31G**
B
0.15774

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.044
C2 0.000 0.000 -0.761
C3 0.000 0.000 0.537
O4 0.000 0.000 1.701

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.28312.58153.7457
C21.28311.29842.4627
C32.58151.29841.1643
O43.74572.46271.1643

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 LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.180      
2 C 0.231      
3 C 0.213      
4 O -0.264      


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 2.101 2.101
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.560 0.000 0.000
y 0.000 -20.560 0.000
z 0.000 0.000 -29.184
Traceless
 xyz
x 4.312 0.000 0.000
y 0.000 4.312 0.000
z 0.000 0.000 -8.624
Polar
3z2-r2-17.248
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 2.167 0.000 0.000
y 0.000 2.167 0.000
z 0.000 0.000 8.794


<r2> (average value of r2) Å2
<r2> 68.079
(<r2>)1/2 8.251