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

using model chemistry: HF/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at HF/CEP-121G
 hartrees
Energy at 0K-35.011785
Energy at 298.15K-35.012300
HF Energy-35.011785
Nuclear repulsion energy27.110818
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 HF/CEP-121G
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' 1051 959 0.89 92.78 0.36 0.53
2 A' 542 494 36.18 68.81 0.53 0.69
3 A' 328 299 33.27 9.31 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 960.3 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 876.3 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 HF/CEP-121G
ABC
1.25697 0.30726 0.24690

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.458 0.000
N2 1.421 -0.259 0.000
O3 -1.243 -0.690 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.59161.6927
N21.59162.6991
O31.69272.6991

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 110.502
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.781      
2 N -0.168      
3 O -0.613      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.720 2.784 0.000 3.272
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.029 -1.389 0.000
y -1.389 -23.830 0.000
z 0.000 0.000 -21.830
Traceless
 xyz
x -6.199 -1.389 0.000
y -1.389 1.600 0.000
z 0.000 0.000 4.599
Polar
3z2-r29.199
x2-y2-5.199
xy-1.389
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.805 0.138 0.000
y 0.138 3.187 0.000
z 0.000 0.000 2.126


<r2> (average value of r2) Å2
<r2> 39.375
(<r2>)1/2 6.275