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All results from a given calculation for HNS (Sulfur imide)

using model chemistry: mPW1PW91/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/6-31+G**
 hartrees
Energy at 0K-453.453584
Energy at 298.15K-453.454690
HF Energy-453.453584
Nuclear repulsion energy45.328922
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 mPW1PW91/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3379 3217 0.76      
2 A' 1227 1168 30.23      
3 A' 1106 1053 1.23      

Unscaled Zero Point Vibrational Energy (zpe) 2856.1 cm-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 2718.5 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 mPW1PW91/6-31+G**
ABC
19.78125 0.64664 0.62617

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.040 1.031 0.000
S2 0.040 -0.537 0.000
H3 -0.929 1.377 0.000

Atom - Atom Distances (Å)
  N1 S2 H3
N11.56861.0293
S21.56862.1455
H31.02932.1455

picture of Sulfur imide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 S1 H3 109.604
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.426      
2 S 0.123      
3 H 0.304      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.686 -0.153 0.000 1.693
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.871 -2.896 0.000
y -2.896 -18.941 0.000
z 0.000 0.000 -17.830
Traceless
 xyz
x -1.485 -2.896 0.000
y -2.896 -0.091 0.000
z 0.000 0.000 1.576
Polar
3z2-r23.152
x2-y2-0.930
xy-2.896
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.845 -0.185 0.000
y -0.185 5.145 0.000
z 0.000 0.000 2.114


<r2> (average value of r2) Å2
<r2> 26.653
(<r2>)1/2 5.163