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 ClCO (carbonyl monochloride)

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 CS 2A'
Energy calculated at LSDA/6-31G
 hartrees
Energy at 0K-571.642179
Energy at 298.15K-571.641582
HF Energy-571.642179
Nuclear repulsion energy75.916171
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 A' 1848 1811 308.06      
2 A' 586 574 82.71      
3 A' 336 329 17.82      

Unscaled Zero Point Vibrational Energy (zpe) 1385.1 cm-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 1357.0 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 LSDA/6-31G
ABC
5.07427 0.17970 0.17355

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.508 -0.943 0.000
C2 0.000 0.868 0.000
O3 1.080 1.353 0.000

Atom - Atom Distances (Å)
  Cl1 C2 O3
Cl11.88172.7923
C21.88171.1838
O32.79231.1838

picture of carbonyl monochloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 C2 O3 129.859
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 Cl 0.071      
2 C 0.119      
3 O -0.190      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.231 0.060 0.000 0.239
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.805 -1.109 0.000
y -1.109 -23.726 0.000
z 0.000 0.000 -22.588
Traceless
 xyz
x -1.648 -1.109 0.000
y -1.109 -0.030 0.000
z 0.000 0.000 1.678
Polar
3z2-r23.356
x2-y2-1.079
xy-1.109
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.762 1.549 0.000
y 1.549 5.163 0.000
z 0.000 0.000 1.471


<r2> (average value of r2) Å2
<r2> 62.833
(<r2>)1/2 7.927