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

using model chemistry: B2PLYP=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-527.880494
Energy at 298.15K-527.881193
HF Energy-527.665196
Nuclear repulsion energy96.589507
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/6-311G*
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' 1292 1292 11.98 10.10 0.74 0.85
2 A' 1142 1142 128.28 8.28 0.69 0.82
3 A' 299 299 39.39 7.68 0.33 0.50

Unscaled Zero Point Vibrational Energy (zpe) 1366.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1366.5 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 B2PLYP=FULL/6-311G*
ABC
2.55852 0.31604 0.28129

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.318 0.000
N2 1.414 -0.171 0.000
O3 -1.237 -0.487 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.49611.4764
N21.49612.6702
O31.47642.6702

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 127.861
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability