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

using model chemistry: CID/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 CID/cc-pVDZ
 hartrees
Energy at 0K-527.117704
Energy at 298.15K-527.118387
HF Energy-526.730852
Nuclear repulsion energy94.729593
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 CID/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' 1296 1198 244.75      
2 A' 743 686 19.95      
3 A' 364 337 30.68      

Unscaled Zero Point Vibrational Energy (zpe) 1201.7 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 1110.3 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 CID/cc-pVDZ
ABC
1.62479 0.33788 0.27971

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.396 0.000
N2 1.378 -0.378 0.000
O3 -1.206 -0.463 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.58021.4803
N21.58022.5846
O31.48032.5846

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 115.202
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability