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

using model chemistry: CCSD=FULL/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD=FULL/Def2TZVPP
 hartrees
Energy at 0K-527.591580
Energy at 298.15K-527.592325
HF Energy-526.814945
Nuclear repulsion energy97.657742
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 CCSD=FULL/Def2TZVPP
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' 1290 1290 120.81      
2 A' 1062 1062 15.89      
3 A' 347 347 38.18      

Unscaled Zero Point Vibrational Energy (zpe) 1349.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1349.8 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 CCSD=FULL/Def2TZVPP
ABC
2.18238 0.33612 0.29126

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.343 0.000
N2 1.378 -0.264 0.000
O3 -1.206 -0.455 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.50551.4457
N21.50552.5905
O31.44572.5905

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 122.731
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability