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

using model chemistry: HF/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-35.211904
Energy at 298.15K-35.212597
HF Energy-35.211904
Nuclear repulsion energy28.576280
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/CEP-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' 1104 991 6.44 201.52 0.38 0.55
2 A' 741 666 7.94 8.46 0.17 0.29
3 A' 402 361 22.90 7.58 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 1123.3 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 1008.8 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/CEP-31G*
ABC
1.31237 0.34404 0.27258

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.441 0.000
N2 1.366 -0.499 0.000
O3 -1.195 -0.445 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.65801.4879
N21.65802.5615
O31.48792.5615

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 108.907
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.445      
2 N -0.089      
3 O -0.356      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.803 1.710 0.000 1.890
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.487 0.147 0.000
y 0.147 -22.679 0.000
z 0.000 0.000 -21.698
Traceless
 xyz
x -4.299 0.147 0.000
y 0.147 1.413 0.000
z 0.000 0.000 2.886
Polar
3z2-r25.772
x2-y2-3.808
xy0.147
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.683 0.502 0.000
y 0.502 3.340 0.000
z 0.000 0.000 2.115


<r2> (average value of r2) Å2
<r2> 36.252
(<r2>)1/2 6.021