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

using model chemistry: CCSD=FULL/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-527.837583
Energy at 298.15K 
HF Energy-526.816163
Nuclear repulsion energy97.689249
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/cc-pCVTZ
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' 1299 1299 113.70      
2 A' 1063 1063 15.49      
3 A' 352 352 38.36      

Unscaled Zero Point Vibrational Energy (zpe) 1356.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1356.9 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/cc-pCVTZ
ABC
2.20358 0.33555 0.29121

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.341 0.000
N2 1.379 -0.263 0.000
O3 -1.207 -0.453 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.50541.4445
N21.50542.5927
O31.44452.5927

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 123.005
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability