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All results from a given calculation for ClNO (Nitrosyl chloride)

using model chemistry: B97D3/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B97D3/cc-pVDZ
 hartrees
Energy at 0K-590.077163
Energy at 298.15K 
HF Energy-590.077163
Nuclear repulsion energy82.880180
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 B97D3/cc-pVDZ
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' 1900 1884 529.61 10.33 0.22 0.36
2 A' 584 579 72.57 3.74 0.37 0.54
3 A' 319 316 44.22 14.06 0.36 0.53

Unscaled Zero Point Vibrational Energy (zpe) 1401.3 cm-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 1389.4 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 B97D3/cc-pVDZ
ABC
2.89723 0.17762 0.16736

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.530 -0.978 0.000
N2 0.000 1.009 0.000
O3 1.127 1.196 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl12.05642.7340
N22.05641.1427
O32.73401.1427

picture of Nitrosyl chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 N2 O3 114.383
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.181      
2 N 0.121      
3 O 0.060      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.023 1.923 0.000 2.179
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.293 0.356 0.000
y 0.356 -21.907 0.000
z 0.000 0.000 -22.022
Traceless
 xyz
x -1.328 0.356 0.000
y 0.356 0.751 0.000
z 0.000 0.000 0.578
Polar
3z2-r21.155
x2-y2-1.386
xy0.356
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.112 2.002 0.000
y 2.002 5.723 0.000
z 0.000 0.000 1.480


<r2> (average value of r2) Å2
<r2> 63.772
(<r2>)1/2 7.986