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

using model chemistry: MP4=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 MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-527.469570
Energy at 298.15K-527.470255
HF Energy-526.790718
Nuclear repulsion energy98.410690
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 MP4=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' 1307 1258 0.00      
2 A' 1176 1132 0.00      
3 A' 282 272 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1382.1 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 1330.8 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 MP4=FULL/cc-pVTZ
ABC
2.98017 0.32108 0.28985

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.296 0.000
N2 1.396 -0.103 0.000
O3 -1.222 -0.502 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.45231.4595
N21.45232.6481
O31.45952.6481

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 130.856
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability