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

using model chemistry: B2PLYP/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-589.949436
Energy at 298.15K 
HF Energy-589.734216
Nuclear repulsion energy84.397926
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/cc-pVTZ
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' 1868 1792 542.00 9.40 0.28 0.44
2 A' 602 578 108.60 3.40 0.32 0.48
3 A' 335 321 75.63 17.12 0.32 0.49

Unscaled Zero Point Vibrational Energy (zpe) 1402.5 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1345.5 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/cc-pVTZ
ABC
2.93068 0.18585 0.17477

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.528 -0.951 0.000
N2 0.000 0.986 0.000
O3 1.121 1.157 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl12.00712.6762
N22.00711.1340
O32.67621.1340

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 113.941
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.220      
2 N 0.132      
3 O 0.088      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.083 1.982 0.000 2.258
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.751 0.424 0.002
y 0.424 -22.461 0.002
z 0.002 0.002 -22.597
Traceless
 xyz
x -1.222 0.424 0.002
y 0.424 0.713 0.002
z 0.002 0.002 0.509
Polar
3z2-r21.018
x2-y2-1.290
xy0.424
xz0.002
yz0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.689 1.983 -0.000
y 1.983 6.201 -0.000
z -0.000 -0.000 2.120


<r2> (average value of r2) Å2
<r2> 61.995
(<r2>)1/2 7.874