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

using model chemistry: B2PLYP=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-527.788563
Energy at 298.15K-527.789260
HF Energy-527.619720
Nuclear repulsion energy96.023331
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/6-31+G**
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' 1276 1213 17.69 25.01 0.51 0.68
2 A' 1132 1076 150.93 11.23 0.50 0.67
3 A' 300 285 44.96 7.01 0.54 0.70

Unscaled Zero Point Vibrational Energy (zpe) 1353.5 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 1287.2 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/6-31+G**
ABC
2.38527 0.31627 0.27924

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.330 0.000
N2 1.414 -0.187 0.000
O3 -1.237 -0.496 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.50531.4871
N21.50532.6691
O31.48712.6691

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 126.239
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability