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

using model chemistry: BLYP/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 BLYP/aug-cc-pVDZ
 hartrees
Energy at 0K-665.292641
Energy at 298.15K-665.293966
HF Energy-665.292641
Nuclear repulsion energy145.761045
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/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' 1594 1591 272.71      
2 A' 960 958 58.17      
3 A' 741 740 59.83      
4 A' 292 291 91.05      
5 A' 151 150 15.17      
6 A" 468 467 1.29      

Unscaled Zero Point Vibrational Energy (zpe) 2102.9 cm-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 2098.9 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/aug-cc-pVDZ
ABC
0.59864 0.12612 0.10417

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.314 -0.516 0.000
O2 0.000 0.963 0.000
N3 1.245 0.663 0.000
O4 1.702 -0.447 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.97782.81683.0165
O21.97781.28062.2101
N32.81681.28061.2001
O43.01652.21011.2001

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 118.061 O2 N3 O4 125.951
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.016      
2 O -0.259      
3 N 0.532      
4 O -0.289      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.624 0.513 0.000 0.808
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.180 1.466 0.000
y 1.466 -29.006 0.000
z 0.000 0.000 -28.317
Traceless
 xyz
x -0.518 1.466 0.000
y 1.466 -0.257 0.000
z 0.000 0.000 0.775
Polar
3z2-r21.550
x2-y2-0.174
xy1.466
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.785 1.241 0.000
y 1.241 5.538 0.000
z 0.000 0.000 3.698


<r2> (average value of r2) Å2
<r2> 97.977
(<r2>)1/2 9.898