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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/3-21G
 hartrees
Energy at 0K-524.985909
Energy at 298.15K 
HF Energy-524.900094
Nuclear repulsion energy85.066384
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=FULLultrafine/3-21G
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' 891 891 6.79 27.96 0.39 0.56
2 A' 543 543 9.74 5.47 0.46 0.63
3 A' 278 278 12.15 8.01 0.75 0.85

Unscaled Zero Point Vibrational Energy (zpe) 856.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 856.1 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=FULLultrafine/3-21G
ABC
1.14546 0.28530 0.22841

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.472 0.000
N2 1.500 -0.501 0.000
O3 -1.313 -0.506 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.78791.6368
N21.78792.8132
O31.63682.8132

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 110.380
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability