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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-527.142711
Energy at 298.15K-527.143382
HF Energy-526.688053
Nuclear repulsion energy98.363665
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 MP2=FULL/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' 1295 1210 252.74 389.62 0.24 0.39
2 A' 1107 1035 208.76 339.15 0.51 0.68
3 A' 282 263 47.63 19.10 0.48 0.65

Unscaled Zero Point Vibrational Energy (zpe) 1341.7 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1253.7 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 129.910
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability