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

using model chemistry: LSDA/6-31G**

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 LSDA/6-31G**
 hartrees
Energy at 0K-506.026985
Energy at 298.15K-506.028020
HF Energy-506.026985
Nuclear repulsion energy82.317197
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 LSDA/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 Σ 2173 2133 281.62      
2 Σ 839 823 15.59      
3 Π 484 475 0.19      
3 Π 484 475 0.19      

Unscaled Zero Point Vibrational Energy (zpe) 1989.8 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 1952.6 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 LSDA/6-31G**
B
0.21742

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.713
N2 0.000 0.000 -0.570
S3 0.000 0.000 0.999

Atom - Atom Distances (Å)
  N1 N2 S3
N11.14372.7120
N21.14371.5683
S32.71201.5683

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 LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.114      
2 N 0.064      
3 S 0.049      


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 0.591 0.591
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.374 0.000 0.000
y 0.000 -23.374 0.000
z 0.000 0.000 -24.495
Traceless
 xyz
x 0.560 0.000 0.000
y 0.000 0.560 0.000
z 0.000 0.000 -1.121
Polar
3z2-r2-2.241
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 2.115 0.000 0.000
y 0.000 2.115 0.000
z 0.000 0.000 7.823


<r2> (average value of r2) Å2
<r2> 53.609
(<r2>)1/2 7.322