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All results from a given calculation for NSO (sulfinyl amidogen)

using model chemistry: HF/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at HF/LANL2DZ
 hartrees
Energy at 0K-138.937752
Energy at 298.15K-138.938260
HF Energy-138.937752
Nuclear repulsion energy40.172216
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 HF/LANL2DZ
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' 1064 958 2.46 95.43 0.48 0.65
2 A' 537 483 30.68 165.91 0.44 0.61
3 A' 335 301 33.83 10.81 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 967.6 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 870.8 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 HF/LANL2DZ
ABC
1.28950 0.30937 0.24951

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.452 0.000
N2 1.416 -0.254 0.000
O3 -1.239 -0.683 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.58271.6806
N21.58272.6903
O31.68062.6903

picture of sulfinyl amidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 S1 O3 111.021
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.913      
2 N -0.258      
3 O -0.655      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.677 2.845 0.000 3.302
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.318 -1.334 0.000
y -1.334 -23.832 0.000
z 0.000 0.000 -21.965
Traceless
 xyz
x -6.420 -1.334 0.000
y -1.334 1.810 0.000
z 0.000 0.000 4.610
Polar
3z2-r29.220
x2-y2-5.486
xy-1.334
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.694 0.100 0.000
y 0.100 2.830 0.000
z 0.000 0.000 1.491


<r2> (average value of r2) Å2
<r2> 47.378
(<r2>)1/2 6.883