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

using model chemistry: mPW1PW91/6-31G**

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 mPW1PW91/6-31G**
 hartrees
Energy at 0K-665.189206
Energy at 298.15K-665.190834
HF Energy-665.189206
Nuclear repulsion energy154.056283
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 mPW1PW91/6-31G**
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' 1804 1716 263.74      
2 A' 898 854 2.23      
3 A' 750 714 84.61      
4 A' 511 486 31.47      
5 A' 246 234 0.56      
6 A" 433 412 1.46      

Unscaled Zero Point Vibrational Energy (zpe) 2320.3 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 2207.7 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 mPW1PW91/6-31G**
ABC
0.62785 0.15024 0.12123

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.231 -0.323 0.000
O2 0.000 0.915 0.000
N3 1.287 0.494 0.000
O4 1.489 -0.661 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.74552.64712.7407
O21.74551.35452.1682
N32.64711.35451.1722
O42.74072.16821.1722

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 116.717 O2 N3 O4 118.029
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.159      
2 O -0.318      
3 N 0.372      
4 O -0.213      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.187 -0.120 0.000 0.223
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.689 1.470 0.000
y 1.470 -28.792 0.000
z 0.000 0.000 -27.344
Traceless
 xyz
x 0.379 1.470 0.000
y 1.470 -1.275 0.000
z 0.000 0.000 0.897
Polar
3z2-r21.793
x2-y21.103
xy1.470
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.331 0.467 0.000
y 0.467 3.456 0.000
z 0.000 0.000 1.895


<r2> (average value of r2) Å2
<r2> 86.211
(<r2>)1/2 9.285