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

using model chemistry: CCSD/cc-pV(T+d)Z

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/cc-pV(T+d)Z
 hartrees
Energy at 0K-527.398737
Energy at 298.15K 
HF Energy-526.816321
Nuclear repulsion energy97.551448
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/cc-pV(T+d)Z
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' 1295 1295 113.25      
2 A' 1060 1060 15.95      
3 A' 349 349 38.09      

Unscaled Zero Point Vibrational Energy (zpe) 1352.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1352.1 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 CCSD/cc-pV(T+d)Z
ABC
2.20756 0.33420 0.29026

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.341 0.000
N2 1.382 -0.262 0.000
O3 -1.209 -0.452 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.50781.4462
N21.50782.5979
O31.44622.5979

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 123.145
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability