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All results from a given calculation for NNS (Nitrogen sulfide)

using model chemistry: HF/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-506.421109
Energy at 298.15K-506.421967
HF Energy-506.421109
Nuclear repulsion energy81.607075
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/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2586 2339 282.70      
2 Σ 572 517 44.25      
3 Π 448 406 2.42      
3 Π 448 406 2.42      

Unscaled Zero Point Vibrational Energy (zpe) 2027.2 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 1833.4 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/6-311G*
B
0.21108

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.708
N2 0.000 0.000 -0.630
S3 0.000 0.000 1.023

Atom - Atom Distances (Å)
  N1 N2 S3
N11.07862.7311
N21.07861.6525
S32.73111.6525

picture of Nitrogen sulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 S3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.004      
2 N 0.055      
3 S -0.051      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.387 1.387
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.840 0.000 0.000
y 0.000 -24.840 0.000
z 0.000 0.000 -23.754
Traceless
 xyz
x -0.543 0.000 0.000
y 0.000 -0.543 0.000
z 0.000 0.000 1.086
Polar
3z2-r22.172
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.923 0.000 0.000
y 0.000 1.923 0.000
z 0.000 0.000 7.334


<r2> (average value of r2) Å2
<r2> 55.230
(<r2>)1/2 7.432