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

using model chemistry: TPSSh/3-21G

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 TPSSh/3-21G
 hartrees
Energy at 0K-661.909836
Energy at 298.15K-661.911237
HF Energy-661.909836
Nuclear repulsion energy145.954269
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 TPSSh/3-21G
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' 1414 1370 170.28      
2 A' 780 756 1.31      
3 A' 630 610 36.06      
4 A' 511 495 24.31      
5 A' 197 191 0.47      
6 A" 369 357 1.20      

Unscaled Zero Point Vibrational Energy (zpe) 1950.3 cm-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 1889.4 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 TPSSh/3-21G
ABC
0.54689 0.13757 0.10992

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.289 -0.315 0.000
O2 0.000 0.995 0.000
N3 1.395 0.472 0.000
O4 1.518 -0.739 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.83762.79732.8390
O21.83761.49042.3047
N32.79731.49041.2170
O42.83902.30471.2170

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 113.988 O2 N3 O4 116.339
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.092      
2 O -0.238      
3 N 0.346      
4 O -0.200      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.388 -0.211 0.000 0.442
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 6.204 0.509 0.000
y 0.509 3.125 0.000
z 0.000 0.000 1.024


<r2> (average value of r2) Å2
<r2> 93.490
(<r2>)1/2 9.669