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

using model chemistry: BLYP/3-21G*

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 BLYP/3-21G*
 hartrees
Energy at 0K-661.997753
Energy at 298.15K-661.999026
HF Energy-661.997753
Nuclear repulsion energy144.989470
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 BLYP/3-21G*
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' 1373 1364 159.83      
2 A' 742 737 1.38      
3 A' 599 595 32.74      
4 A' 452 449 18.84      
5 A' 181 180 0.59      
6 A" 352 350 0.94      

Unscaled Zero Point Vibrational Energy (zpe) 1849.4 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 1837.4 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 BLYP/3-21G*
ABC
0.54485 0.13496 0.10817

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.303 -0.239 0.000
O2 0.000 0.993 0.000
N3 1.445 0.393 0.000
O4 1.506 -0.830 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.79362.81992.8708
O21.79361.56442.3646
N32.81991.56441.2246
O42.87082.36461.2246

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 114.056 O2 N3 O4 115.419
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.089      
2 O -0.208      
3 N 0.297      
4 O -0.178      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.254 -0.369 0.000 0.447
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.991 1.057 0.000
y 1.057 -29.170 0.000
z 0.000 0.000 -27.355
Traceless
 xyz
x 1.271 1.057 0.000
y 1.057 -1.997 0.000
z 0.000 0.000 0.726
Polar
3z2-r21.452
x2-y22.178
xy1.057
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.492 0.119 0.000
y 0.119 3.284 0.000
z 0.000 0.000 1.404


<r2> (average value of r2) Å2
<r2> 94.476
(<r2>)1/2 9.720