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

using model chemistry: B97D3/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at B97D3/cc-pVDZ
 hartrees
Energy at 0K-527.992668
Energy at 298.15K-527.993290
HF Energy-527.992668
Nuclear repulsion energy93.640065
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 B97D3/cc-pVDZ
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' 1083 1074 48.27 7.49 0.53 0.69
2 A' 928 920 16.09 18.69 0.27 0.42
3 A' 281 279 22.80 5.58 0.63 0.77

Unscaled Zero Point Vibrational Energy (zpe) 1145.9 cm-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 1136.1 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 B97D3/cc-pVDZ
ABC
2.33161 0.29889 0.26493

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.333 0.000
N2 1.455 -0.192 0.000
O3 -1.273 -0.498 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.54731.5206
N21.54732.7459
O31.52062.7459

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 127.023
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.592      
2 N -0.239      
3 O -0.353      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.025 1.225 0.000 1.225
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.318 -0.793 0.000
y -0.793 -22.097 0.000
z 0.000 0.000 -21.492
Traceless
 xyz
x -5.523 -0.793 0.000
y -0.793 2.308 0.000
z 0.000 0.000 3.216
Polar
3z2-r26.431
x2-y2-5.220
xy-0.793
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.650 0.070 0.000
y 0.070 2.457 0.000
z 0.000 0.000 1.926


<r2> (average value of r2) Å2
<r2> 46.580
(<r2>)1/2 6.825