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All results from a given calculation for NSe (Nitrogen monoselenide)

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 2Π
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-2452.201279
Energy at 298.15K-2452.199526
HF Energy-2451.927522
Nuclear repulsion energy76.225533
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 1048 983 15.48      

Unscaled Zero Point Vibrational Energy (zpe) 524.2 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 491.5 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
0.51825

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 -1.370
Se2 0.000 0.000 0.282

Atom - Atom Distances (Å)
  N1 Se2
N11.6523
Se21.6523

picture of Nitrogen monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability