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

using model chemistry: ROHF/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-572.244247
Energy at 298.15K-572.243522
HF Energy-572.244247
Nuclear repulsion energy78.608520
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/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 A' 2144 1932 537.98      
2 A' 577 520 66.94      
3 A' 233 210 80.13      

Unscaled Zero Point Vibrational Energy (zpe) 1477.0 cm-1
Scaled (by 0.901) Zero Point Vibrational Energy (zpe) 1330.8 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/cc-pVTZ
ABC
5.41058 0.19200 0.18542

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.485 -0.918 0.000
C2 0.000 0.852 0.000
O3 1.030 1.312 0.000

Atom - Atom Distances (Å)
  Cl1 C2 O3
Cl11.83592.6961
C21.83591.1282
O32.69611.1282

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 129.337
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.111      
2 C 0.236      
3 O -0.125      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.650 0.096 0.000 0.657
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.761 -1.281 0.000
y -1.281 -23.336 0.000
z 0.000 0.000 -22.617
Traceless
 xyz
x -1.785 -1.281 0.000
y -1.281 0.353 0.000
z 0.000 0.000 1.431
Polar
3z2-r22.863
x2-y2-1.425
xy-1.281
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 59.673
(<r2>)1/2 7.725