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

using model chemistry: PBE1PBE/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 PBE1PBE/6-311G**
 hartrees
Energy at 0K-664.938980
Energy at 298.15K-664.940538
HF Energy-664.938980
Nuclear repulsion energy153.379564
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 PBE1PBE/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' 1793 1721 312.03      
2 A' 906 869 10.16      
3 A' 758 727 74.13      
4 A' 420 403 48.61      
5 A' 227 218 3.38      
6 A" 451 433 1.89      

Unscaled Zero Point Vibrational Energy (zpe) 2277.4 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2184.9 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 PBE1PBE/6-311G**
ABC
0.63793 0.14614 0.11890

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.244 -0.358 0.000
O2 0.000 0.911 0.000
N3 1.274 0.526 0.000
O4 1.529 -0.610 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.77682.66832.7844
O21.77681.33032.1564
N32.66831.33031.1645
O42.78442.15641.1645

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 117.636 O2 N3 O4 119.475
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.099      
2 O -0.238      
3 N 0.295      
4 O -0.157      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.031 -0.102 0.000 0.106
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.403 1.628 0.000
y 1.628 -29.366 0.000
z 0.000 0.000 -27.784
Traceless
 xyz
x 0.172 1.628 0.000
y 1.628 -1.272 0.000
z 0.000 0.000 1.100
Polar
3z2-r22.200
x2-y20.963
xy1.628
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.759 0.714 0.000
y 0.714 3.492 0.000
z 0.000 0.000 1.658


<r2> (average value of r2) Å2
<r2> 87.905
(<r2>)1/2 9.376