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

using model chemistry: CCSD(T)=FULL/6-311+G(3df,2p)

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(T)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-527.635715
Energy at 298.15K-527.636378
HF Energy-526.804609
Nuclear repulsion energy97.232141
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(T)=FULL/6-311+G(3df,2p)
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' 1250 1250        
2 A' 1059 1059        
3 A' 281 281        

Unscaled Zero Point Vibrational Energy (zpe) 1294.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1294.9 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(T)=FULL/6-311+G(3df,2p)
ABC
2.43264 0.32426 0.28612

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.325 0.000
N2 1.401 -0.219 0.000
O3 -1.226 -0.459 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.50281.4549
N21.50282.6370
O31.45492.6370

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 126.140
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability