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

using model chemistry: BLYP/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 BLYP/6-311G**
 hartrees
Energy at 0K-528.085938
Energy at 298.15K-528.086592
HF Energy-528.085938
Nuclear repulsion energy94.271074
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 BLYP/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' 1081 1076 44.82 5.98 0.67 0.81
2 A' 925 921 23.50 23.66 0.28 0.44
3 A' 308 307 24.01 5.14 0.63 0.77

Unscaled Zero Point Vibrational Energy (zpe) 1156.9 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 1152.3 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 BLYP/6-311G**
ABC
2.55999 0.29809 0.26700

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.318 0.000
N2 1.456 -0.161 0.000
O3 -1.274 -0.495 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.53251.5113
N21.53252.7494
O31.51132.7494

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 129.186
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.686      
2 N -0.290      
3 O -0.396      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.060 1.209 0.000 1.211
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.701 -1.022 0.000
y -1.022 -22.628 0.000
z 0.000 0.000 -21.968
Traceless
 xyz
x -6.402 -1.022 0.000
y -1.022 2.706 0.000
z 0.000 0.000 3.696
Polar
3z2-r27.392
x2-y2-6.072
xy-1.022
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.992 0.126 0.000
y 0.126 2.580 0.000
z 0.000 0.000 2.069


<r2> (average value of r2) Å2
<r2> 46.832
(<r2>)1/2 6.843