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

using model chemistry: G4

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 G4
 hartrees
Energy at 0K-665.069288
Energy at 298.15K-665.064231
HF Energy-665.258747
Nuclear repulsion energy153.212354
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 B3LYP/6-31G(2df,p)
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' 1752 1690 241.49      
2 A' 877 846 1.20      
3 A' 687 663 69.90      
4 A' 433 418 36.04      
5 A' 238 229 0.73      
6 A" 416 402 0.86      

Unscaled Zero Point Vibrational Energy (zpe) 2201.1 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 2124.1 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 B3LYP/6-31G(2df,p)
ABC
0.62584 0.14794 0.11966

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.241 -0.311 0.000
O2 0.000 0.918 0.000
N3 1.306 0.478 0.000
O4 1.495 -0.676 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.74672.66672.7610
O21.74671.37812.1855
N32.66671.37811.1693
O42.76102.18551.1693

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 116.280 O2 N3 O4 117.342
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.052      
2 O -0.202      
3 N 0.284      
4 O -0.134      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.108 -0.119 0.000 0.161
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 87.009
(<r2>)1/2 9.328