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

using model chemistry: B2PLYP=FULL/6-31+G**

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 B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-2453.540735
Energy at 298.15K-2453.539007
HF Energy-2453.436532
Nuclear repulsion energy78.037668
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 B2PLYP=FULL/6-31+G**
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 1263 1201 2.44      

Unscaled Zero Point Vibrational Energy (zpe) 631.4 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 600.5 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 B2PLYP=FULL/6-31+G**
B
0.54318

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.338
Se2 0.000 0.000 0.276

Atom - Atom Distances (Å)
  N1 Se2
N11.6139
Se21.6139

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