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

using model chemistry: M06-2X/STO-3G

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/STO-3G
 hartrees
Energy at 0K-657.484365
Energy at 298.15K-657.485993
HF Energy-657.484365
Nuclear repulsion energy150.123836
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/STO-3G
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' 1777 1777 47.46      
2 A' 967 967 23.56      
3 A' 880 880 29.75      
4 A' 721 721 9.79      
5 A' 300 300 0.74      
6 A" 342 342 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 2492.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2492.7 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/STO-3G
ABC
0.53412 0.15470 0.11996

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.216 -0.301 0.000
O2 0.000 1.000 0.000
N3 1.356 0.471 0.000
O4 1.398 -0.773 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.78092.68572.6562
O21.78091.45572.2576
N32.68571.45571.2444
O42.65622.25761.2444

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 111.759 O2 N3 O4 113.227
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.047      
2 O -0.028      
3 N 0.111      
4 O -0.036      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.658 0.113 0.000 0.668
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.871 -0.016 0.000
y -0.016 -26.671 0.000
z 0.000 0.000 -24.784
Traceless
 xyz
x -1.143 -0.016 0.000
y -0.016 -0.844 0.000
z 0.000 0.000 1.987
Polar
3z2-r23.973
x2-y2-0.199
xy-0.016
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.611 0.323 0.000
y 0.323 1.990 0.000
z 0.000 0.000 0.450


<r2> (average value of r2) Å2
<r2> 85.827
(<r2>)1/2 9.264