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

using model chemistry: CCSD=FULL/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 CCSD=FULL/cc-pVDZ
 hartrees
Energy at 0K-527.195511
Energy at 298.15K-527.196203
HF Energy-526.726069
Nuclear repulsion energy94.725559
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 CCSD=FULL/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' 1183 1183 93.89      
2 A' 939 939 4.83      
3 A' 327 327 36.89      

Unscaled Zero Point Vibrational Energy (zpe) 1224.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1224.6 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 CCSD=FULL/cc-pVDZ
ABC
1.91412 0.32222 0.27579

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.366 0.000
N2 1.407 -0.290 0.000
O3 -1.232 -0.478 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.55301.4932
N21.55302.6457
O31.49322.6457

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 120.563
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability