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

using model chemistry: M06-2X/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 M06-2X/aug-cc-pVDZ
 hartrees
Energy at 0K-665.189984
Energy at 298.15K-665.191677
HF Energy-665.189984
Nuclear repulsion energy154.968145
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 M06-2X/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' 1839 1839 256.25      
2 A' 913 913 7.19      
3 A' 711 711 83.92      
4 A' 607 607 100.47      
5 A' 278 278 0.07      
6 A" 389 389 1.14      

Unscaled Zero Point Vibrational Energy (zpe) 2368.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2368.0 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 M06-2X/aug-cc-pVDZ
ABC
0.62857 0.15346 0.12335

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.221 -0.288 0.000
O2 0.000 0.917 0.000
N3 1.309 0.453 0.000
O4 1.448 -0.700 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.71502.63592.7003
O21.71501.38882.1704
N32.63591.38881.1612
O42.70032.17041.1612

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 115.862 O2 N3 O4 116.393
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.328      
2 O -0.516      
3 N 0.483      
4 O -0.296      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.254 -0.254 0.000 0.359
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.792 1.298 0.000
y 1.298 -29.445 0.000
z 0.000 0.000 -27.971
Traceless
 xyz
x 0.916 1.298 0.000
y 1.298 -1.563 0.000
z 0.000 0.000 0.647
Polar
3z2-r21.295
x2-y21.653
xy1.298
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.023 0.220 0.000
y 0.220 4.622 0.000
z 0.000 0.000 3.392


<r2> (average value of r2) Å2
<r2> 85.327
(<r2>)1/2 9.237