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

using model chemistry: TPSSh/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-665.293584
Energy at 298.15K-665.295020
HF Energy-665.293584
Nuclear repulsion energy150.555503
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/cc-pVDZ
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' 1713 1666 275.41      
2 A' 902 878 22.50      
3 A' 766 745 41.01      
4 A' 340 331 87.54      
5 A' 189 183 13.99      
6 A" 470 457 1.67      

Unscaled Zero Point Vibrational Energy (zpe) 2190.1 cm-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 2129.7 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/cc-pVDZ
ABC
0.61417 0.13982 0.11389

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.264 -0.419 0.000
O2 0.000 0.937 0.000
N3 1.260 0.582 0.000
O4 1.584 -0.555 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.85372.71482.8507
O21.85371.30892.1754
N32.71481.30891.1815
O42.85072.17541.1815

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 117.238 O2 N3 O4 121.654
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.020      
2 O -0.157      
3 N 0.255      
4 O -0.119      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.268 0.158 0.000 0.311
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 7.070 0.887 0.000
y 0.887 3.581 0.000
z 0.000 0.000 1.664


<r2> (average value of r2) Å2
<r2> 90.601
(<r2>)1/2 9.518