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All results from a given calculation for NNS (Nitrogen sulfide)

using model chemistry: CISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-506.775996
Energy at 298.15K-506.776961
HF Energy-506.369132
Nuclear repulsion energy81.747947
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 CISD/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2317 2145 411.23      
2 Σ 720 666 60.34      
3 Π 470 435 0.72      
3 Π 470 435 0.72      

Unscaled Zero Point Vibrational Energy (zpe) 1988.6 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 1841.0 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 CISD/6-31G*
B
0.21358

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.716
N2 0.000 0.000 -0.596
S3 0.000 0.000 1.012

Atom - Atom Distances (Å)
  N1 N2 S3
N11.11962.7276
N21.11961.6079
S32.72761.6079

picture of Nitrogen sulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 S3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability