return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HSEh1PBE/cc-pVTZ

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 HSEh1PBE/cc-pVTZ
 hartrees
Energy at 0K-189.255207
Energy at 298.15K-189.252958
HF Energy-189.255207
Nuclear repulsion energy76.623713
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 HSEh1PBE/cc-pVTZ
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 2366 2274 1582.71      
2 Σ 1994 1917 56.58      
3 Σ 974 936 1.27      
4 Π 610 586 25.79      
4 Π 610 586 25.79      
5 Π 141 135 6.08      
5 Π 141 135 6.08      

Unscaled Zero Point Vibrational Energy (zpe) 3416.9 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 3284.0 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 HSEh1PBE/cc-pVTZ
B
0.16084

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.024
C2 0.000 0.000 -0.757
C3 0.000 0.000 0.537
O4 0.000 0.000 1.683

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.26732.56173.7072
C21.26731.29432.4398
C32.56171.29431.1455
O43.70722.43981.1455

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 HSEh1PBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.002      
2 C -0.246      
3 C 0.319      
4 O -0.071      


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 2.333 2.333
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.149 0.000 0.000
y 0.000 -21.149 0.000
z 0.000 0.000 -29.922
Traceless
 xyz
x 4.386 0.000 0.000
y 0.000 4.386 0.000
z 0.000 0.000 -8.772
Polar
3z2-r2-17.545
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 2.931 0.000 0.000
y 0.000 2.931 0.000
z 0.000 0.000 9.376


<r2> (average value of r2) Å2
<r2> 67.449
(<r2>)1/2 8.213