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

using model chemistry: B1B95/6-311G**

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 B1B95/6-311G**
 hartrees
Energy at 0K-665.299409
Energy at 298.15K-665.300945
HF Energy-665.299409
Nuclear repulsion energy153.778560
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 B1B95/6-311G**
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' 1798 1727 303.94      
2 A' 897 861 4.10      
3 A' 721 692 88.57      
4 A' 431 414 40.27      
5 A' 225 216 1.55      
6 A" 437 419 2.01      

Unscaled Zero Point Vibrational Energy (zpe) 2254.8 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 2164.8 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 B1B95/6-311G**
ABC
0.63816 0.14764 0.11990

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.240 -0.340 0.000
O2 0.000 0.910 0.000
N3 1.284 0.508 0.000
O4 1.511 -0.632 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.76022.66272.7658
O21.76021.34582.1582
N32.66271.34581.1617
O42.76582.15821.1617

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 117.400 O2 N3 O4 118.602
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.114      
2 O -0.252      
3 N 0.291      
4 O -0.153      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.075 -0.180 0.000 0.195
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.143 1.625 0.000
y 1.625 -29.349 0.000
z 0.000 0.000 -27.686
Traceless
 xyz
x 0.375 1.625 0.000
y 1.625 -1.435 0.000
z 0.000 0.000 1.060
Polar
3z2-r22.121
x2-y21.206
xy1.625
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.571 0.617 0.000
y 0.617 3.454 0.000
z 0.000 0.000 1.661


<r2> (average value of r2) Å2
<r2> 87.245
(<r2>)1/2 9.341