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

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-520.755463
Energy at 298.15K-520.756023
HF Energy-520.697884
Nuclear repulsion energy85.117786
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/STO-3G
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' 937 817 9.54 3.15 0.19 0.32
2 A' 883 769 11.47 8.21 0.39 0.56
3 A' 336 293 6.77 2.87 0.72 0.84

Unscaled Zero Point Vibrational Energy (zpe) 1077.7 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 939.6 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/STO-3G
ABC
0.85627 0.33044 0.23843

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.546 0.000
N2 1.394 -0.568 0.000
O3 -1.220 -0.595 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.78411.6700
N21.78412.6139
O31.67002.6139

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 98.303
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability