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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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 B3LYPultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-665.302775
Energy at 298.15K-665.304255
HF Energy-665.302775
Nuclear repulsion energy151.969153
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 B3LYPultrafine/aug-cc-pVDZ
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' 1733 1682 278.66      
2 A' 866 841 2.97      
3 A' 681 661 76.68      
4 A' 413 400 37.10      
5 A' 226 220 1.28      
6 A" 417 405 1.08      

Unscaled Zero Point Vibrational Energy (zpe) 2168.3 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 2104.1 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 B3LYPultrafine/aug-cc-pVDZ
ABC
0.61955 0.14467 0.11729

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.253 -0.341 0.000
O2 0.000 0.925 0.000
N3 1.302 0.508 0.000
O4 1.523 -0.645 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.78122.69192.7927
O21.78121.36692.1876
N32.69191.36691.1740
O42.79272.18761.1740

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 116.925 O2 N3 O4 118.651
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.237      
2 O -0.430      
3 N 0.504      
4 O -0.310      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.192 -0.102 0.000 0.217
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.217 1.407 0.000
y 1.407 -29.430 0.000
z 0.000 0.000 -28.038
Traceless
 xyz
x 0.517 1.407 0.000
y 1.407 -1.302 0.000
z 0.000 0.000 0.786
Polar
3z2-r21.571
x2-y21.213
xy1.407
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.038 0.453 0.000
y 0.453 4.898 0.000
z 0.000 0.000 3.475


<r2> (average value of r2) Å2
<r2> 88.904
(<r2>)1/2 9.429