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

using model chemistry: PBEPBEultrafine/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBEPBEultrafine/6-311G*
 hartrees
Energy at 0K-589.835422
Energy at 298.15K 
HF Energy-589.835422
Nuclear repulsion energy82.827406
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 PBEPBEultrafine/6-311G*
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' 1887 1868 576.43 10.82 0.23 0.37
2 A' 579 573 81.60 3.86 0.38 0.55
3 A' 314 311 51.06 16.20 0.38 0.55

Unscaled Zero Point Vibrational Energy (zpe) 1390.2 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 1375.7 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 PBEPBEultrafine/6-311G*
ABC
2.91799 0.17692 0.16681

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.529 -0.982 0.000
N2 0.000 1.010 0.000
O3 1.124 1.202 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl12.06062.7387
N22.06061.1402
O32.73871.1402

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 114.571
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.161      
2 N 0.106      
3 O 0.054      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.139 2.069 0.000 2.362
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.165 0.417 0.000
y 0.417 -22.684 0.000
z 0.000 0.000 -22.869
Traceless
 xyz
x -1.389 0.417 0.000
y 0.417 0.833 0.000
z 0.000 0.000 0.556
Polar
3z2-r21.112
x2-y2-1.481
xy0.417
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.136 2.162 0.000
y 2.162 6.173 0.000
z 0.000 0.000 1.421


<r2> (average value of r2) Å2
<r2> 64.457
(<r2>)1/2 8.029