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

using model chemistry: PBE1PBE/6-31G

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 PBE1PBE/6-31G
 hartrees
Energy at 0K-664.756108
Energy at 298.15K-664.757561
HF Energy-664.756108
Nuclear repulsion energy146.945429
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 PBE1PBE/6-31G
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' 1627 1555 280.44      
2 A' 845 807 15.85      
3 A' 703 672 31.69      
4 A' 433 414 63.75      
5 A' 191 183 2.61      
6 A" 437 418 1.75      

Unscaled Zero Point Vibrational Energy (zpe) 2118.0 cm-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 2024.6 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 PBE1PBE/6-31G
ABC
0.60438 0.13068 0.10745

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.307 -0.427 0.000
O2 0.000 0.942 0.000
N3 1.296 0.594 0.000
O4 1.644 -0.554 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.89292.79592.9542
O21.89291.34162.2225
N32.79591.34161.1991
O42.95422.22251.1991

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 118.644 O2 N3 O4 121.935
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl 0.100      
2 O -0.292      
3 N 0.397      
4 O -0.205      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.164 -0.071 0.000 0.179
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.118 1.685 0.000
y 1.685 -29.926 0.000
z 0.000 0.000 -27.743
Traceless
 xyz
x -0.283 1.685 0.000
y 1.685 -1.496 0.000
z 0.000 0.000 1.779
Polar
3z2-r23.558
x2-y20.808
xy1.685
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.388 1.060 0.000
y 1.060 3.515 0.000
z 0.000 0.000 1.295


<r2> (average value of r2) Å2
<r2> 95.616
(<r2>)1/2 9.778