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

using model chemistry: HSEh1PBE/6-31+G**

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 HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-507.416502
Energy at 298.15K 
HF Energy-507.416502
Nuclear repulsion energy82.282467
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 HSEh1PBE/6-31+G**
Rotational Constants (cm-1) from geometry optimized at HSEh1PBE/6-31+G**
B
0.21689

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.710
N2 0.000 0.000 -0.580
S3 0.000 0.000 1.002

Atom - Atom Distances (Å)
  N1 N2 S3
N11.12962.7114
N21.12961.5818
S32.71141.5818

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 HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.021      
2 N 0.023      
3 S -0.044      


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 0.241 0.241
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.852 0.000 0.000
y 0.000 -23.852 0.000
z 0.000 0.000 -24.641
Traceless
 xyz
x 0.394 0.000 0.000
y 0.000 0.394 0.000
z 0.000 0.000 -0.789
Polar
3z2-r2-1.578
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 2.574 0.000 0.000
y 0.000 2.574 0.000
z 0.000 0.000 8.712


<r2> (average value of r2) Å2
<r2> 53.933
(<r2>)1/2 7.344