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All results from a given calculation for NS (Mononitrogen monosulfide)

using model chemistry: B3PW91/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-452.782011
Energy at 298.15K-452.781757
HF Energy-452.782011
Nuclear repulsion energy39.246422
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 B3PW91/6-31G*
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 1247 1193 16.05      

Unscaled Zero Point Vibrational Energy (zpe) 623.2 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 596.2 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 B3PW91/6-31G*
B
0.75908

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.459
N2 0.000 0.000 -1.049

Atom - Atom Distances (Å)
  S1 N2
S11.5078
N21.5078

picture of Mononitrogen monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.287      
2 N -0.287      


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 1.692 1.692
CHELPG        
AIM        
ESP 0.000 0.000 1.674 1.674


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.665 0.000 0.000
y 0.000 -18.607 0.000
z 0.000 0.000 -19.012
Traceless
 xyz
x 2.145 0.000 0.000
y 0.000 -0.769 0.000
z 0.000 0.000 -1.376
Polar
3z2-r2-2.752
x2-y21.942
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.715 0.000 0.000
y 0.000 1.751 0.000
z 0.000 0.000 4.106


<r2> (average value of r2) Å2
<r2> 22.407
(<r2>)1/2 4.734