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

using model chemistry: HSEh1PBE/6-31+G**

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 HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-664.906028
Energy at 298.15K-664.907632
HF Energy-664.906028
Nuclear repulsion energy153.865574
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 HSEh1PBE/6-31+G**
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' 1792 1711 300.60      
2 A' 891 851 3.10      
3 A' 741 708 98.63      
4 A' 495 472 32.65      
5 A' 241 230 0.65      
6 A" 431 411 1.43      

Unscaled Zero Point Vibrational Energy (zpe) 2294.6 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2190.9 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 HSEh1PBE/6-31+G**
ABC
0.63005 0.14927 0.12068

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.234 -0.326 0.000
O2 0.000 0.913 0.000
N3 1.287 0.498 0.000
O4 1.497 -0.656 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.74872.65262.7511
O21.74871.35252.1682
N32.65261.35251.1723
O42.75112.16821.1723

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 117.022 O2 N3 O4 118.187
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.109      
2 O 0.001      
3 N -0.105      
4 O -0.005      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.307 -0.153 0.000 0.343
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.251 1.450 0.000
y 1.450 -29.512 0.000
z 0.000 0.000 -27.847
Traceless
 xyz
x 0.428 1.450 0.000
y 1.450 -1.463 0.000
z 0.000 0.000 1.034
Polar
3z2-r22.069
x2-y21.261
xy1.450
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.239 0.451 0.000
y 0.451 4.263 0.000
z 0.000 0.000 2.703


<r2> (average value of r2) Å2
<r2> 86.893
(<r2>)1/2 9.322