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All results from a given calculation for ClONO (chlorine nitrite)

using model chemistry: mPW1PW91/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 1A'
Energy calculated at mPW1PW91/6-311G**
 hartrees
Energy at 0K-665.267907
Energy at 298.15K-665.269462
HF Energy-665.267907
Nuclear repulsion energy153.342977
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 mPW1PW91/6-311G**
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' 1790 1713 312.07      
2 A' 902 863 7.47      
3 A' 744 712 79.57      
4 A' 427 409 44.73      
5 A' 228 218 2.55      
6 A" 445 426 1.96      

Unscaled Zero Point Vibrational Energy (zpe) 2268.5 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 2170.2 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 mPW1PW91/6-311G**
ABC
0.63867 0.14601 0.11884

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.245 -0.353 0.000
O2 0.000 0.910 0.000
N3 1.278 0.521 0.000
O4 1.527 -0.616 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.77302.67032.7852
O21.77301.33612.1589
N32.67031.33611.1638
O42.78522.15891.1638

picture of chlorine nitrite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 N3 117.696 O2 N3 O4 119.281
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.106      
2 O -0.244      
3 N 0.297      
4 O -0.158      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.058 -0.135 0.000 0.147
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.291 1.635 0.000
y 1.635 -29.350 0.000
z 0.000 0.000 -27.729
Traceless
 xyz
x 0.249 1.635 0.000
y 1.635 -1.340 0.000
z 0.000 0.000 1.092
Polar
3z2-r22.184
x2-y21.059
xy1.635
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.718 0.683 0.000
y 0.683 3.482 0.000
z 0.000 0.000 1.657


<r2> (average value of r2) Å2
<r2> 87.902
(<r2>)1/2 9.376