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All results from a given calculation for HBNH (Boranimine)

using model chemistry: MP3/TZVP

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 MP3/TZVP
 hartrees
Energy at 0K-80.594124
Energy at 298.15K-80.595306
HF Energy-80.324412
Nuclear repulsion energy23.907955
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 MP3/TZVP
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 3963 3706 201.17      
2 Σ 2938 2747 13.87      
3 Σ 1880 1758 47.38      
4 Π 761 712 0.90      
4 Π 761 712 0.90      
5 Π 439 411 147.86      
5 Π 439 411 147.86      

Unscaled Zero Point Vibrational Energy (zpe) 5590.1 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 5227.9 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 MP3/TZVP
B
1.10689

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.693
N2 0.000 0.000 0.542
H3 0.000 0.000 -1.860
H4 0.000 0.000 1.531

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23411.16722.2233
N21.23412.40130.9891
H31.16722.40133.3905
H42.22330.98913.3905

picture of Boranimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B1 N2 H4 180.000 N2 B1 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability