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

using model chemistry: M06-2X/TZVP

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/TZVP
 hartrees
Energy at 0K-665.224245
Energy at 298.15K-665.225908
HF Energy-665.224245
Nuclear repulsion energy154.937622
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/TZVP
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' 1843 1743 300.75      
2 A' 916 866 10.55      
3 A' 700 663 72.37      
4 A' 591 559 146.18      
5 A' 272 257 0.01      
6 A" 384 363 2.18      

Unscaled Zero Point Vibrational Energy (zpe) 2352.2 cm-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 2225.6 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/TZVP
ABC
0.63856 0.15190 0.12271

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.227 -0.284 0.000
O2 0.000 0.909 0.000
N3 1.316 0.448 0.000
O4 1.456 -0.697 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.71132.64632.7142
O21.71131.39402.1671
N32.64631.39401.1537
O42.71422.16711.1537

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 116.529 O2 N3 O4 116.239
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.104      
2 O -0.196      
3 N 0.215      
4 O -0.122      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.231 -0.449 0.000 0.505
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.773 1.457 0.000
y 1.457 -29.890 0.000
z 0.000 0.000 -27.699
Traceless
 xyz
x 1.021 1.457 0.000
y 1.457 -2.154 0.000
z 0.000 0.000 1.132
Polar
3z2-r22.265
x2-y22.117
xy1.457
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.203 0.337 0.000
y 0.337 3.783 0.000
z 0.000 0.000 2.045


<r2> (average value of r2) Å2
<r2> 85.709
(<r2>)1/2 9.258