return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for ClNO (Nitrosyl chloride)

using model chemistry: B2PLYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP/STO-3G
 hartrees
Energy at 0K-583.015520
Energy at 298.15K 
HF Energy-582.944377
Nuclear repulsion energy82.261449
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 B2PLYP/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' 1657 1657 86.80 2.57 0.12 0.22
2 A' 695 695 74.32 6.02 0.28 0.43
3 A' 410 410 17.30 7.87 0.43 0.60

Unscaled Zero Point Vibrational Energy (zpe) 1380.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1380.6 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 B2PLYP/STO-3G
ABC
2.41025 0.18632 0.17295

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.587 -0.907 0.000
N2 0.000 0.975 0.000
O3 1.248 1.074 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl11.97122.7003
N21.97121.2523
O32.70031.2523

picture of Nitrosyl chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 N2 O3 111.856
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.190      
2 N 0.143      
3 O 0.047      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.309 1.711 0.000 2.154
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.731 0.293 -0.000
y 0.293 -21.046 -0.002
z -0.000 -0.002 -20.159
Traceless
 xyz
x -1.128 0.293 -0.000
y 0.293 -0.101 -0.002
z -0.000 -0.002 1.229
Polar
3z2-r22.458
x2-y2-0.684
xy0.293
xz-0.000
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.814 1.586 0.000
y 1.586 3.067 -0.000
z 0.000 -0.000 0.435


<r2> (average value of r2) Å2
<r2> 61.287
(<r2>)1/2 7.829