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

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/TZVP
 hartrees
Energy at 0K-664.965609
Energy at 298.15K-664.967006
HF Energy-664.965609
Nuclear repulsion energy146.261314
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 PBEPBEultrafine/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' 1652 1634 300.11      
2 A' 1057 1045 96.25      
3 A' 759 750 76.90      
4 A' 313 309 106.12      
5 A' 154 153 12.38      
6 A" 492 487 1.39      

Unscaled Zero Point Vibrational Energy (zpe) 2214.0 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 2188.7 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 PBEPBEultrafine/TZVP
ABC
0.61362 0.12487 0.10376

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.313 -0.541 0.000
O2 0.000 0.957 0.000
N3 1.220 0.678 0.000
O4 1.723 -0.399 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.99212.81143.0393
O21.99211.25182.1924
N32.81141.25181.1884
O43.03932.19241.1884

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 118.352 O2 N3 O4 127.901
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.078      
2 O -0.022      
3 N 0.154      
4 O -0.054      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.889 0.598 0.000 1.071
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.212 1.449 0.000
y 1.449 -28.782 0.000
z 0.000 0.000 -27.849
Traceless
 xyz
x -0.897 1.449 0.000
y 1.449 -0.252 0.000
z 0.000 0.000 1.148
Polar
3z2-r22.297
x2-y2-0.430
xy1.449
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.703 1.555 0.000
y 1.555 4.462 0.000
z 0.000 0.000 2.024


<r2> (average value of r2) Å2
<r2> 98.148
(<r2>)1/2 9.907