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

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 C*V 1Σ
Energy calculated at HF/CEP-121G*
 hartrees
Energy at 0K-29.265226
Energy at 298.15K-29.266137
HF Energy-29.265226
Nuclear repulsion energy27.460841
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 Σ 2539 2294 282.78      
2 Σ 578 522 42.48      
3 Π 479 432 1.57      
3 Π 479 432 1.57      

Unscaled Zero Point Vibrational Energy (zpe) 2037.3 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 1840.5 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*
B
0.20785

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.722
N2 0.000 0.000 -0.634
S3 0.000 0.000 1.031

Atom - Atom Distances (Å)
  N1 N2 S3
N11.08852.7526
N21.08851.6642
S32.75261.6642

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/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.059      
2 N 0.258      
3 S -0.199      


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 -1.284 1.284
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.698 0.000 0.000
y 0.000 -23.698 0.000
z 0.000 0.000 -22.620
Traceless
 xyz
x -0.539 0.000 0.000
y 0.000 -0.539 0.000
z 0.000 0.000 1.077
Polar
3z2-r22.155
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 2.403 0.000 0.000
y 0.000 2.403 0.000
z 0.000 0.000 7.661


<r2> (average value of r2) Å2
<r2> 37.784
(<r2>)1/2 6.147