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

using model chemistry: B1B95/6-31+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 B1B95/6-31+G**
 hartrees
Energy at 0K-189.332840
Energy at 298.15K-189.330778
HF Energy-189.332840
Nuclear repulsion energy76.211308
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 B1B95/6-31+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 2373 2270 1665.48      
2 Σ 2000 1914 47.88      
3 Σ 978 936 1.70      
4 Π 639 611 31.28      
4 Π 639 611 31.28      
5 Π 192 184 5.15      
5 Π 192 184 5.15      

Unscaled Zero Point Vibrational Energy (zpe) 3506.7 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 3354.5 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 B1B95/6-31+G**
B
0.15919

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.034
C2 0.000 0.000 -0.761
C3 0.000 0.000 0.539
O4 0.000 0.000 1.692

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.27372.57303.7266
C21.27371.29932.4530
C32.57301.29931.1536
O43.72662.45301.1536

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 B1B95/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.953      
2 C 1.555      
3 C -0.180      
4 O -0.422      


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 2.136 2.136
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.308 0.000 0.000
y 0.000 -21.308 0.000
z 0.000 0.000 -30.205
Traceless
 xyz
x 4.448 0.000 0.000
y 0.000 4.448 0.000
z 0.000 0.000 -8.897
Polar
3z2-r2-17.794
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 2.825 0.000 0.000
y 0.000 2.825 0.000
z 0.000 0.000 9.880


<r2> (average value of r2) Å2
<r2> 68.116
(<r2>)1/2 8.253