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

using model chemistry: MP2/cc-pV(T+d)Z

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/cc-pV(T+d)Z
 hartrees
Energy at 0K-527.372202
Energy at 298.15K 
HF Energy-526.795223
Nuclear repulsion energy99.690383
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/cc-pV(T+d)Z
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' 1631 1553 7.71      
2 A' 1254 1195 178.87      
3 A' 132 125 16.78      

Unscaled Zero Point Vibrational Energy (zpe) 1508.4 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 1436.7 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/cc-pV(T+d)Z
ABC
3.79724 0.31829 0.29368

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.264 0.000
N2 1.395 -0.027 0.000
O3 -1.221 -0.504 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.42521.4423
N21.42522.6593
O31.44232.6593

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 136.059
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability