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

using model chemistry: B97D3/daug-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 B97D3/daug-cc-pVTZ
 hartrees
Energy at 0K-665.281417
Energy at 298.15K 
HF Energy-665.281417
Nuclear repulsion energy147.539192
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 B97D3/daug-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' 1649 1649 289.15 9.10 0.34 0.51
2 A' 1022 1022 66.38 3.64 0.48 0.65
3 A' 762 762 70.22 1.99 0.23 0.37
4 A' 276 276 95.39 14.23 0.16 0.28
5 A' 150 150 28.46 20.86 0.25 0.40
6 A" 491 491 1.22 0.85 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2175.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2175.2 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 B97D3/daug-cc-pVTZ
ABC
0.61697 0.12835 0.10625

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.299 -0.520 0.000
O2 0.000 0.952 0.000
N3 1.220 0.660 0.000
O4 1.694 -0.423 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.96332.78212.9948
O21.96331.25452.1815
N32.78211.25451.1820
O42.99482.18151.1820

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 117.989 O2 N3 O4 127.077
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.179      
2 O -0.079      
3 N 0.703      
4 O -0.445      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.744 0.608 0.000 0.961
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.735 1.252 0.000
y 1.252 5.599 0.000
z 0.000 0.000 3.904


<r2> (average value of r2) Å2
<r2> 96.114
(<r2>)1/2 9.804