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

using model chemistry: B3LYP/SDD

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 B3LYP/SDD
 hartrees
Energy at 0K-665.193110
Energy at 298.15K-665.194474
HF Energy-665.193110
Nuclear repulsion energy144.294090
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 B3LYP/SDD
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' 1533 1474 275.71      
2 A' 788 757 10.59      
3 A' 669 643 42.71      
4 A' 435 418 42.23      
5 A' 176 169 1.65      
6 A" 409 393 1.92      

Unscaled Zero Point Vibrational Energy (zpe) 2004.3 cm-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 1926.8 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 B3LYP/SDD
ABC
0.58920 0.12555 0.10350

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.336 -0.422 0.000
O2 0.000 0.949 0.000
N3 1.331 0.597 0.000
O4 1.674 -0.575 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.91392.85463.0132
O21.91391.37682.2639
N32.85461.37681.2214
O43.01322.26391.2214

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 119.437 O2 N3 O4 121.112
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.085      
2 O -0.217      
3 N 0.245      
4 O -0.114      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.031 -0.151 0.000 0.154
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.861 1.849 0.000
y 1.849 -29.965 0.000
z 0.000 0.000 -27.598
Traceless
 xyz
x -0.079 1.849 0.000
y 1.849 -1.735 0.000
z 0.000 0.000 1.814
Polar
3z2-r23.629
x2-y21.104
xy1.849
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.587 1.001 0.000
y 1.001 3.666 0.000
z 0.000 0.000 1.173


<r2> (average value of r2) Å2
<r2> 98.501
(<r2>)1/2 9.925