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

using model chemistry: CCSD/cc-pVQZ

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 CCSD/cc-pVQZ
 hartrees
Energy at 0K-507.060339
Energy at 298.15K-507.061328
HF Energy-506.459867
Nuclear repulsion energy82.179402
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-pVQZ
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 2219 2109 381.96      
2 Σ 726 690 53.33      
3 Π 477 453 0.14      
3 Π 477 453 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 1948.9 cm-1
Scaled (by 0.9505) Zero Point Vibrational Energy (zpe) 1852.4 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-pVQZ
B
0.21584

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.707
N2 0.000 0.000 -0.593
S3 0.000 0.000 1.006

Atom - Atom Distances (Å)
  N1 N2 S3
N11.11372.7132
N21.11371.5995
S32.71321.5995

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