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

using model chemistry: B3LYP/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at B3LYP/6-311G**
 hartrees
Energy at 0K-528.094997
Energy at 298.15K-528.095682
HF Energy-528.094997
Nuclear repulsion energy95.727470
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 B3LYP/6-311G**
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' 1158 1119 86.93 7.08 0.57 0.73
2 A' 986 953 11.76 21.27 0.26 0.41
3 A' 315 305 39.80 5.11 0.66 0.80

Unscaled Zero Point Vibrational Energy (zpe) 1229.5 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 1188.7 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 B3LYP/6-311G**
ABC
2.12510 0.32214 0.27973

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.348 0.000
N2 1.406 -0.250 0.000
O3 -1.230 -0.477 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.52761.4812
N21.52762.6457
O31.48122.6457

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 123.109
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.739      
2 N -0.289      
3 O -0.450      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.134 1.560 0.000 1.566
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.723 -0.775 0.000
y -0.775 -22.590 0.000
z 0.000 0.000 -21.820
Traceless
 xyz
x -6.519 -0.775 0.000
y -0.775 2.682 0.000
z 0.000 0.000 3.837
Polar
3z2-r27.674
x2-y2-6.133
xy-0.775
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.534 -0.025 0.000
y -0.025 2.593 0.000
z 0.000 0.000 2.037


<r2> (average value of r2) Å2
<r2> 45.361
(<r2>)1/2 6.735