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

using model chemistry: LSDA/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-588.292307
Energy at 298.15K-588.293023
Nuclear repulsion energy85.935389
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 LSDA/6-31G(2df,p)
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' 1887 1857 449.86      
2 A' 639 629 94.34      
3 A' 363 357 54.70      

Unscaled Zero Point Vibrational Energy (zpe) 1444.4 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 1421.3 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 LSDA/6-31G(2df,p)
ABC
2.95416 0.19577 0.18361

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.532 -0.913 0.000
N2 0.000 0.948 0.000
O3 1.131 1.110 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl11.93542.6195
N21.93541.1431
O32.61951.1431

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 114.139
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.130      
2 N 0.105      
3 O 0.025      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.790 1.261 0.000 1.488
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.342 0.467 0.000
y 0.467 -22.301 0.000
z 0.000 0.000 -22.168
Traceless
 xyz
x -1.108 0.467 0.000
y 0.467 0.454 0.000
z 0.000 0.000 0.654
Polar
3z2-r21.307
x2-y2-1.042
xy0.467
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.685 1.751 0.000
y 1.751 5.665 0.000
z 0.000 0.000 2.269


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000