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

using model chemistry: M06-2X/6-31+G**

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 M06-2X/6-31+G**
 hartrees
Energy at 0K-189.321724
Energy at 298.15K-189.319711
HF Energy-189.321724
Nuclear repulsion energy76.227110
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 M06-2X/6-31+G**
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 2380 2266 1919.27      
2 Σ 2038 1940 69.07      
3 Σ 984 937 0.20      
4 Π 651 620 36.12      
4 Π 651 620 36.12      
5 Π 204 194 4.04      
5 Π 204 194 4.04      

Unscaled Zero Point Vibrational Energy (zpe) 3555.9 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 3386.0 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 M06-2X/6-31+G**
B
0.15907

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.035
C2 0.000 0.000 -0.763
C3 0.000 0.000 0.542
O4 0.000 0.000 1.692

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.27192.57703.7266
C21.27191.30522.4547
C32.57701.30521.1495
O43.72662.45471.1495

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 M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -1.014      
2 C 1.544      
3 C -0.129      
4 O -0.401      


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 2.218 2.218
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.503 0.000 0.000
y 0.000 -21.503 0.000
z 0.000 0.000 -30.161
Traceless
 xyz
x 4.329 0.000 0.000
y 0.000 4.329 0.000
z 0.000 0.000 -8.659
Polar
3z2-r2-17.317
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 2.792 0.000 0.000
y 0.000 2.792 0.000
z 0.000 0.000 9.857


<r2> (average value of r2) Å2
<r2> 68.228
(<r2>)1/2 8.260