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

using model chemistry: M06-2X/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at M06-2X/6-31+G**
 hartrees
Energy at 0K-527.944868
Energy at 298.15K-527.945598
HF Energy-527.944868
Nuclear repulsion energy96.226958
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 M06-2X/6-31+G**
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' 1218 1160 137.31 11.50 0.62 0.77
2 A' 1033 984 6.91 37.62 0.16 0.27
3 A' 345 328 48.47 4.65 0.75 0.85

Unscaled Zero Point Vibrational Energy (zpe) 1298.2 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 1236.1 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 M06-2X/6-31+G**
ABC
1.90766 0.33585 0.28558

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.367 0.000
N2 1.379 -0.293 0.000
O3 -1.206 -0.477 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.52851.4720
N21.52852.5914
O31.47202.5914

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 119.450
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.768      
2 N -0.247      
3 O -0.521      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.309 1.823 0.000 1.849
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.687 -0.670 0.000
y -0.670 -23.125 0.000
z 0.000 0.000 -22.136
Traceless
 xyz
x -6.057 -0.670 0.000
y -0.670 2.287 0.000
z 0.000 0.000 3.770
Polar
3z2-r27.540
x2-y2-5.562
xy-0.670
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.106 -0.065 0.000
y -0.065 3.178 0.000
z 0.000 0.000 2.549


<r2> (average value of r2) Å2
<r2> 44.914
(<r2>)1/2 6.702