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

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-524.442954
Energy at 298.15K-524.443612
HF Energy-524.160893
Nuclear repulsion energy94.255518
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 CID/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 1271 1182 73.88      
2 A' 671 624 19.20      
3 A' 378 352 29.11      

Unscaled Zero Point Vibrational Energy (zpe) 1159.5 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1079.0 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 CID/3-21G*
ABC
1.63275 0.33236 0.27615

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.395 0.000
N2 1.390 -0.392 0.000
O3 -1.216 -0.448 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.59701.4798
N21.59702.6062
O31.47982.6062

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 115.735
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability