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

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-506.822237
Energy at 298.15K-506.823190
HF Energy-506.366476
Nuclear repulsion energy81.534746
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 CCD/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 2203 2066 420.20      
2 Σ 731 685 63.48      
3 Π 458 429 0.61      
3 Π 458 429 0.61      

Unscaled Zero Point Vibrational Energy (zpe) 1924.5 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 1804.4 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 CCD/6-31G**
B
0.21274

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.723
N2 0.000 0.000 -0.591
S3 0.000 0.000 1.012

Atom - Atom Distances (Å)
  N1 N2 S3
N11.13172.7354
N21.13171.6037
S32.73541.6037

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