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

using model chemistry: CCD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-452.772600
Energy at 298.15K-452.773709
HF Energy-452.460011
Nuclear repulsion energy45.042879
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 CCD/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 A' 3423 3210 5.13      
2 A' 1285 1205 33.75      
3 A' 1092 1024 5.07      

Unscaled Zero Point Vibrational Energy (zpe) 2900.2 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 2719.3 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 CCD/6-31G**
ABC
19.64093 0.63784 0.61777

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.041 1.040 0.000
S2 0.041 -0.541 0.000
H3 -0.932 1.373 0.000

Atom - Atom Distances (Å)
  N1 S2 H3
N11.58071.0277
S21.58072.1465
H31.02772.1465

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 108.905
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability