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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-527.829994
Energy at 298.15K-527.830668
HF Energy-527.655197
Nuclear repulsion energy95.006021
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/aug-cc-pVDZ
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' 1205 1159 8.83 32.77 0.28 0.43
2 A' 1081 1039 142.48 7.75 0.32 0.49
3 A' 288 277 36.32 6.79 0.57 0.72

Unscaled Zero Point Vibrational Energy (zpe) 1286.6 cm-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 1237.4 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/aug-cc-pVDZ
ABC
2.18254 0.31451 0.27490

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.345 0.000
N2 1.418 -0.201 0.000
O3 -1.240 -0.513 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.51921.5079
N21.51922.6762
O31.50792.6762

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 124.282
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability