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All results from a given calculation for NSO (sulfinyl amidogen)

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 2A'
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-527.102198
Energy at 298.15K-527.102912
HF Energy-526.708931
Nuclear repulsion energy96.013763
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' 1303 1206 224.93      
2 A' 816 756 24.58      
3 A' 375 347 41.59      

Unscaled Zero Point Vibrational Energy (zpe) 1247.1 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 1154.5 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 CISD/6-31G*
ABC
1.78573 0.34007 0.28567

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)
S1 0.000 0.378 0.000
N2 1.372 -0.336 0.000
O3 -1.201 -0.463 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.54681.4664
N21.54682.5759
O31.46642.5759

picture of sulfinyl amidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 S1 O3 117.472
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability