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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-527.930222
Energy at 298.15K-527.930930
HF Energy-527.713095
Nuclear repulsion energy96.687841
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/cc-pVTZ
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' 1275 1219 19.38 5.26 0.70 0.82
2 A' 1155 1104 94.33 12.21 0.47 0.64
3 A' 304 291 33.37 7.38 0.31 0.48

Unscaled Zero Point Vibrational Energy (zpe) 1366.9 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 1306.5 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/cc-pVTZ
ABC
2.41790 0.32054 0.28302

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.327 0.000
N2 1.406 -0.199 0.000
O3 -1.231 -0.480 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.50131.4714
N21.50132.6517
O31.47142.6517

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 126.255
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability