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

using model chemistry: BLYP/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at BLYP/6-31G
 hartrees
Energy at 0K-590.011182
Energy at 298.15K 
HF Energy-590.011182
Nuclear repulsion energy80.117980
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 BLYP/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' 1668 1656 434.73 9.64 0.24 0.38
2 A' 549 545 63.20 4.88 0.38 0.56
3 A' 312 310 22.62 14.38 0.42 0.59

Unscaled Zero Point Vibrational Energy (zpe) 1264.8 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 1255.2 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 BLYP/6-31G
ABC
2.72416 0.16601 0.15648

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.550 -1.011 0.000
N2 0.000 1.039 0.000
O3 1.168 1.239 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl12.12162.8303
N22.12161.1850
O32.83031.1850

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 114.752
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.117      
2 N 0.175      
3 O -0.059      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.856 1.731 0.000 1.931
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.430 0.063 0.000
y 0.063 -22.778 0.000
z 0.000 0.000 -22.413
Traceless
 xyz
x -1.835 0.063 0.000
y 0.063 0.644 0.000
z 0.000 0.000 1.191
Polar
3z2-r22.381
x2-y2-1.652
xy0.063
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.068 2.304 0.000
y 2.304 6.001 0.000
z 0.000 0.000 1.170


<r2> (average value of r2) Å2
<r2> 67.735
(<r2>)1/2 8.230