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

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at G3
 hartrees
Energy at 0K-527.868960
Energy at 298.15K-527.864674
HF Energy-526.713272
Nuclear repulsion energy93.957873
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 HF/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' 1145 1079 4.93 206.01 0.34 0.51
2 A' 745 702 8.81 11.69 0.14 0.25
3 A' 406 383 25.10 6.75 0.69 0.82

Unscaled Zero Point Vibrational Energy (zpe) 1147.9 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1081.6 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 MP2=FULL/6-31G*
ABC
2.87175 0.32294 0.29030

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.302 0.000
N2 1.391 -0.107 0.000
O3 -1.218 -0.511 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.45031.4638
N21.45032.6401
O31.46382.6401

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 109.986
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability