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

using model chemistry: wB97X-D/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at wB97X-D/3-21G*
 hartrees
Energy at 0K-525.404176
Energy at 298.15K-525.404918
HF Energy-525.404176
Nuclear repulsion energy95.757801
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 wB97X-D/3-21G*
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' 1215 1152 55.58 7.00 0.55 0.71
2 A' 997 945 8.10 18.93 0.22 0.36
3 A' 364 345 41.54 3.69 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 1287.9 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 1220.6 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 wB97X-D/3-21G*
ABC
2.07707 0.32416 0.28040

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.352 0.000
N2 1.402 -0.263 0.000
O3 -1.227 -0.473 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.53111.4785
N21.53112.6376
O31.47852.6376

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 122.410
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.722      
2 N -0.294      
3 O -0.427      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.036 1.450 0.000 1.451
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.094 -0.664 0.000
y -0.664 -22.226 0.000
z 0.000 0.000 -21.315
Traceless
 xyz
x -6.324 -0.664 0.000
y -0.664 2.479 0.000
z 0.000 0.000 3.844
Polar
3z2-r27.689
x2-y2-5.868
xy-0.664
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.688 -0.057 0.000
y -0.057 2.226 0.000
z 0.000 0.000 1.738


<r2> (average value of r2) Å2
<r2> 44.977
(<r2>)1/2 6.706