return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-452.566110
Energy at 298.15K-452.567189
HF Energy-452.381113
Nuclear repulsion energy42.618760
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 CISD/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' 3331 3123 4.92      
2 A' 1278 1198 33.19      
3 A' 926 869 0.60      

Unscaled Zero Point Vibrational Energy (zpe) 2767.2 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 2595.0 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 CISD/6-31G
ABC
19.92749 0.56472 0.54915

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.040 1.103 0.000
S2 0.040 -0.575 0.000
H3 -0.926 1.477 0.000

Atom - Atom Distances (Å)
  N1 S2 H3
N11.67851.0360
S21.67852.2685
H31.03602.2685

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 111.166
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability