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

using model chemistry: ROHF/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROHF/6-31G*
 hartrees
Energy at 0K-526.687098
Energy at 298.15K-526.687995
HF Energy-526.687098
Nuclear repulsion energy98.397237
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 ROHF/6-31G*
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' 1400 1247 204.72      
2 A' 1224 1090 33.42      
3 A' 489 436 71.14      

Unscaled Zero Point Vibrational Energy (zpe) 1556.8 cm-1
Scaled (by 0.8904) Zero Point Vibrational Energy (zpe) 1386.2 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 ROHF/6-31G*
ABC
1.89710 0.35612 0.29983

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.367 0.000
N2 1.340 -0.316 0.000
O3 -1.173 -0.458 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.50441.4342
N21.50442.5170
O31.43422.5170

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 117.839
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.960      
2 N -0.350      
3 O -0.610      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.355 2.070 0.000 2.100
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.690 -0.466 0.003
y -0.466 -22.838 0.002
z 0.003 0.002 -21.615
Traceless
 xyz
x -6.463 -0.466 0.003
y -0.466 2.314 0.002
z 0.003 0.002 4.149
Polar
3z2-r28.298
x2-y2-5.851
xy-0.466
xz0.003
yz0.002


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


<r2> (average value of r2) Å2
<r2> 43.343
(<r2>)1/2 6.584