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

using model chemistry: B2PLYP=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 B2PLYP=FULL/cc-pCVTZ
 hartrees
Energy at 0K-528.051725
Energy at 298.15K 
HF Energy-527.727132
Nuclear repulsion energy97.196647
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 B2PLYP=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' 1265 1265 36.28      
2 A' 1143 1143 59.64      
3 A' 295 295 29.24      

Unscaled Zero Point Vibrational Energy (zpe) 1351.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1351.7 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 B2PLYP=FULL/cc-pCVTZ
ABC
2.54365 0.32107 0.28508

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pCVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.319 0.000
N2 1.405 -0.192 0.000
O3 -1.230 -0.470 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.49521.4607
N21.49522.6497
O31.46072.6497

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 127.384
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability