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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

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 B2PLYP=FULLultrafine/cc-pVTZ
 hartrees
Energy at 0K-665.110432
Energy at 298.15K 
HF Energy-664.794166
Nuclear repulsion energy152.904103
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 B2PLYP=FULLultrafine/cc-pVTZ
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' 1741 1663 262.13 10.06 0.15 0.27
2 A' 862 823 8.14 2.72 0.17 0.28
3 A' 659 630 27.34 11.11 0.23 0.37
4 A' 365 349 151.91 4.65 0.75 0.86
5 A' 241 231 0.21 6.72 0.40 0.57
6 A" 377 360 1.25 0.16 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2122.8 cm-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 2028.2 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 B2PLYP=FULLultrafine/cc-pVTZ
ABC
0.61298 0.14898 0.11985

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.241 -0.239 0.000
O2 0.000 0.935 0.000
N3 1.362 0.388 0.000
O4 1.445 -0.767 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.70812.67702.7368
O21.70811.46742.2325
N32.67701.46741.1583
O42.73682.23251.1583

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 114.708 O2 N3 O4 115.978
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.064      
2 O -0.182      
3 N 0.173      
4 O -0.055      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.091 -0.491 0.000 0.499
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.212 1.083 0.001
y 1.083 -29.342 -0.000
z 0.001 -0.000 -27.708
Traceless
 xyz
x 1.314 1.083 0.001
y 1.083 -1.882 -0.000
z 0.001 -0.000 0.568
Polar
3z2-r21.137
x2-y22.131
xy1.083
xz0.001
yz-0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.698 0.038 -0.000
y 0.038 3.956 0.000
z -0.000 0.000 2.387


<r2> (average value of r2) Å2
<r2> 87.114
(<r2>)1/2 9.333