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

using model chemistry: MP2=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 MP2=FULL/cc-pCVTZ
 hartrees
Energy at 0K-527.811057
Energy at 298.15K 
HF Energy-526.796159
Nuclear repulsion energy99.751976
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=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' 1618 1539 10.43      
2 A' 1256 1194 181.41      
3 A' 176 168 18.42      

Unscaled Zero Point Vibrational Energy (zpe) 1525.1 cm-1
Scaled (by 0.9511) Zero Point Vibrational Energy (zpe) 1450.5 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=FULL/cc-pCVTZ
ABC
3.65269 0.32053 0.29467

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pCVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.269 0.000
N2 1.392 -0.041 0.000
O3 -1.218 -0.502 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.42581.4411
N21.42582.6501
O31.44112.6501

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 135.143
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability