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

using model chemistry: wB97X-D/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 wB97X-D/6-311G**
 hartrees
Energy at 0K-665.229866
Energy at 298.15K-665.231480
HF Energy-665.229866
Nuclear repulsion energy153.837400
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 wB97X-D/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' 1806 1727 295.55      
2 A' 903 864 0.44      
3 A' 710 679 104.15      
4 A' 517 494 42.25      
5 A' 250 239 0.34      
6 A" 412 394 1.95      

Unscaled Zero Point Vibrational Energy (zpe) 2298.8 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 2198.8 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 wB97X-D/6-311G**
ABC
0.63600 0.14843 0.12034

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.239 -0.318 0.000
O2 0.000 0.910 0.000
N3 1.300 0.485 0.000
O4 1.494 -0.660 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.74412.66292.7545
O21.74411.36822.1677
N32.66291.36821.1614
O42.75452.16771.1614

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 117.145 O2 N3 O4 117.722
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.130      
2 O -0.265      
3 N 0.284      
4 O -0.149      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.141 -0.276 0.000 0.310
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.038 1.603 0.000
y 1.603 -29.500 0.000
z 0.000 0.000 -27.714
Traceless
 xyz
x 0.568 1.603 0.000
y 1.603 -1.624 0.000
z 0.000 0.000 1.055
Polar
3z2-r22.111
x2-y21.461
xy1.603
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.334 0.502 0.000
y 0.502 3.436 0.000
z 0.000 0.000 1.661


<r2> (average value of r2) Å2
<r2> 87.011
(<r2>)1/2 9.328