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

using model chemistry: HF/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-526.822112
Energy at 298.15K 
HF Energy-526.822112
Nuclear repulsion energy96.451786
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/cc-pCVTZ
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' 1308 1194 58.55 107.02 0.37 0.54
2 A' 781 713 7.02 12.82 0.21 0.34
3 A' 428 390 30.84 4.65 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 1258.2 cm-1
Scaled (by 0.9131) Zero Point Vibrational Energy (zpe) 1148.8 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/cc-pCVTZ
ABC
1.56917 0.35728 0.29102

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.403 0.000
N2 1.341 -0.440 0.000
O3 -1.173 -0.421 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.58391.4337
N21.58392.5138
O31.43372.5138

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 112.734
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.626      
2 N -0.171      
3 O -0.455      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.728 1.653 0.000 1.806
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.267 -0.153 0.000
y -0.153 -22.969 0.000
z 0.000 0.000 -21.988
Traceless
 xyz
x -4.789 -0.153 0.000
y -0.153 1.658 0.000
z 0.000 0.000 3.130
Polar
3z2-r26.261
x2-y2-4.298
xy-0.153
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.223 0.006 0.000
y 0.006 3.308 0.000
z 0.000 0.000 2.535


<r2> (average value of r2) Å2
<r2> 44.003
(<r2>)1/2 6.633