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

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-139.875445
Energy at 298.15K-139.875819
HF Energy-139.875445
Nuclear repulsion energy38.503364
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/LANL2DZ
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' 818 786 4.79 25.49 0.41 0.58
2 A' 557 536 8.30 8.76 0.38 0.55
3 A' 259 249 15.64 12.51 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 817.0 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 785.3 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 B3LYP/LANL2DZ
ABC
1.06462 0.29329 0.22995

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.490 0.000
N2 1.479 -0.487 0.000
O3 -1.294 -0.553 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.77251.6621
N21.77252.7742
O31.66212.7742

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 107.709
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.677      
2 N -0.209      
3 O -0.468      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.905 1.997 0.000 2.192
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.662 -0.055 0.000
y -0.055 -23.215 0.000
z 0.000 0.000 -22.180
Traceless
 xyz
x -4.965 -0.055 0.000
y -0.055 1.706 0.000
z 0.000 0.000 3.258
Polar
3z2-r26.517
x2-y2-4.447
xy-0.055
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.468 0.008 0.000
y 0.008 3.304 0.000
z 0.000 0.000 1.255


<r2> (average value of r2) Å2
<r2> 49.473
(<r2>)1/2 7.034