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

using model chemistry: QCISD/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD/6-311+G(3df,2p)
 hartrees
Energy at 0K-527.396119
Energy at 298.15K-527.396851
HF Energy-526.805679
Nuclear repulsion energy97.589833
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 QCISD/6-311+G(3df,2p)
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' 1272 1213 120.67      
2 A' 1070 1020 25.59      
3 A' 335 319 31.81      

Unscaled Zero Point Vibrational Energy (zpe) 1338.1 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 1276.1 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 QCISD/6-311+G(3df,2p)
ABC
2.37403 0.32896 0.28892

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.329 0.000
N2 1.391 -0.230 0.000
O3 -1.217 -0.457 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.49931.4491
N21.49932.6182
O31.44912.6182

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 125.240
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability