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

using model chemistry: B3PW91/6-31G

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 B3PW91/6-31G
 hartrees
Energy at 0K-665.005625
Energy at 298.15K-665.007034
HF Energy-665.005625
Nuclear repulsion energy145.821479
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 B3PW91/6-31G
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' 1596 1529 274.80      
2 A' 845 810 17.60      
3 A' 707 677 31.97      
4 A' 398 381 78.63      
5 A' 179 171 3.80      
6 A" 443 424 1.58      

Unscaled Zero Point Vibrational Energy (zpe) 2084.2 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 1996.1 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 B3PW91/6-31G
ABC
0.60275 0.12731 0.10511

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.321 -0.451 0.000
O2 0.000 0.945 0.000
N3 1.290 0.615 0.000
O4 1.677 -0.525 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.92192.82012.9987
O21.92191.33202.2306
N32.82011.33201.2039
O42.99872.23061.2039

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 119.038 O2 N3 O4 123.107
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.073      
2 O -0.266      
3 N 0.391      
4 O -0.198      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.281 0.016 0.000 0.282
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.179 1.673 0.000
y 1.673 -29.720 0.000
z 0.000 0.000 -27.698
Traceless
 xyz
x -0.470 1.673 0.000
y 1.673 -1.281 0.000
z 0.000 0.000 1.751
Polar
3z2-r23.503
x2-y20.541
xy1.673
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.651 1.176 0.000
y 1.176 3.568 0.000
z 0.000 0.000 1.291


<r2> (average value of r2) Å2
<r2> 97.295
(<r2>)1/2 9.864