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

using model chemistry: CISD/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 CISD/6-311+G(3df,2p)
 hartrees
Energy at 0K-527.314785
Energy at 298.15K-527.315586
HF Energy-526.808376
Nuclear repulsion energy99.035461
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 CISD/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' 1368 1261 205.92      
2 A' 1022 942 29.91      
3 A' 403 371 44.64      

Unscaled Zero Point Vibrational Energy (zpe) 1396.2 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 1287.1 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 CISD/6-311+G(3df,2p)
ABC
2.12955 0.35049 0.30096

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.347 0.000
N2 1.350 -0.274 0.000
O3 -1.181 -0.455 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.48551.4273
N21.48552.5368
O31.42732.5368

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 121.118
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability