return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP3=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP3=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-527.310471
Energy at 298.15K-527.311277
HF Energy-526.734995
Nuclear repulsion energy99.333962
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 MP3=FULL/6-31G(2df,p)
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' 1394 1394 210.38      
2 A' 1100 1100 40.50      
3 A' 397 397 43.58      

Unscaled Zero Point Vibrational Energy (zpe) 1445.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1445.5 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 MP3=FULL/6-31G(2df,p)
ABC
2.39860 0.34302 0.30010

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.328 0.000
N2 1.361 -0.221 0.000
O3 -1.191 -0.462 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.46761.4293
N21.46762.5637
O31.42932.5637

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 124.492
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability