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

using model chemistry: BLYP/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-528.122267
Energy at 298.15K-528.122930
HF Energy-528.122267
Nuclear repulsion energy94.771680
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/cc-pVTZ
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' 1112 1109 48.37 7.01 0.62 0.77
2 A' 948 945 22.63 24.92 0.24 0.38
3 A' 306 305 21.48 5.00 0.58 0.74

Unscaled Zero Point Vibrational Energy (zpe) 1182.8 cm-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 1179.3 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/cc-pVTZ
ABC
2.50258 0.30319 0.27043

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.322 0.000
N2 1.445 -0.178 0.000
O3 -1.264 -0.488 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.52861.5009
N21.52862.7264
O31.50092.7264

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 128.306
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.589      
2 N -0.239      
3 O -0.350      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.119 1.172 0.000 1.178
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.988 -0.890 0.000
y -0.890 -22.536 0.000
z 0.000 0.000 -21.915
Traceless
 xyz
x -5.762 -0.890 0.000
y -0.890 2.416 0.000
z 0.000 0.000 3.347
Polar
3z2-r26.693
x2-y2-5.452
xy-0.890
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.140 0.086 0.000
y 0.086 3.020 0.000
z 0.000 0.000 2.510


<r2> (average value of r2) Å2
<r2> 46.253
(<r2>)1/2 6.801