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

using model chemistry: TPSSh/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 TPSSh/cc-pVTZ
 hartrees
Energy at 0K-665.368173
Energy at 298.15K-665.369541
HF Energy-665.368173
Nuclear repulsion energy152.943408
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-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' 1735 1680 270.24      
2 A' 862 835 0.37      
3 A' 659 639 58.84      
4 A' 335 324 62.81      
5 A' 217 211 2.15      
6 A" 412 399 1.18      

Unscaled Zero Point Vibrational Energy (zpe) 2110.1 cm-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 2043.2 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 TPSSh/cc-pVTZ
ABC
0.62434 0.14737 0.11923

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.245 -0.288 0.000
O2 0.000 0.920 0.000
N3 1.325 0.452 0.000
O4 1.487 -0.703 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.73542.67502.7637
O21.73541.40562.2012
N32.67501.40561.1656
O42.76372.20121.1656

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 116.385 O2 N3 O4 117.458
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.040      
2 O -0.140      
3 N 0.202      
4 O -0.102      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.057 -0.210 0.000 0.218
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 7.025 0.287 0.000
y 0.287 3.981 0.000
z 0.000 0.000 2.404


<r2> (average value of r2) Å2
<r2> 87.391
(<r2>)1/2 9.348