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

using model chemistry: LSDA/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at LSDA/aug-cc-pVDZ
 hartrees
Energy at 0K-452.144391
Energy at 298.15K-452.145487
HF Energy-452.144391
Nuclear repulsion energy44.852176
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/aug-cc-pVDZ
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' 3201 3165 0.63      
2 A' 1177 1164 28.05      
3 A' 1053 1041 2.87      

Unscaled Zero Point Vibrational Energy (zpe) 2715.6 cm-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 2684.9 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/aug-cc-pVDZ
ABC
18.87578 0.63430 0.61368

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.041 1.043 0.000
S2 0.041 -0.542 0.000
H3 -0.950 1.375 0.000

Atom - Atom Distances (Å)
  N1 S2 H3
N11.58521.0459
S21.58522.1587
H31.04592.1587

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 108.518
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.316      
2 S 0.257      
3 H 0.060      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.398 -0.050 0.000 1.399
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.026 -2.623 0.000
y -2.623 -18.878 0.000
z 0.000 0.000 -18.032
Traceless
 xyz
x -1.571 -2.623 0.000
y -2.623 0.152 0.000
z 0.000 0.000 1.420
Polar
3z2-r22.840
x2-y2-1.149
xy-2.623
xz0.000
yz0.000


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