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All results from a given calculation for ClCO (carbonyl monochloride)

using model chemistry: ROHF/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 ROHF/6-31G**
 hartrees
Energy at 0K-572.161093
Energy at 298.15K-572.160306
HF Energy-572.161093
Nuclear repulsion energy78.310511
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 ROHF/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' 2167 1852 524.49      
2 A' 576 493 66.73      
3 A' 194 166 83.93      

Unscaled Zero Point Vibrational Energy (zpe) 1468.7 cm-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 1255.1 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 ROHF/6-31G**
ABC
5.27887 0.19104 0.18437

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.490 -0.918 0.000
C2 0.000 0.856 0.000
O3 1.041 1.309 0.000

Atom - Atom Distances (Å)
  Cl1 C2 O3
Cl11.84122.7032
C21.84121.1354
O32.70321.1354

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 128.945
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.036      
2 C 0.334      
3 O -0.298      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.680 0.261 0.000 0.729
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.872 -1.471 0.000
y -1.471 -23.447 0.000
z 0.000 0.000 -22.607
Traceless
 xyz
x -1.845 -1.471 0.000
y -1.471 0.293 0.000
z 0.000 0.000 1.552
Polar
3z2-r23.104
x2-y2-1.425
xy-1.471
xz0.000
yz0.000


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