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All results from a given calculation for HBNH (Boranimine)

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G
 hartrees
Energy at 0K-80.441421
Energy at 298.15K-80.442786
HF Energy-80.265765
Nuclear repulsion energy23.710707
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=FULL/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 3922 3922 156.41      
2 Σ 2917 2917 17.13      
3 Σ 1851 1851 27.45      
4 Π 726 726 4.85      
4 Π 726 726 4.85      
5 Π 586 586 180.43      
5 Π 586 586 180.43      

Unscaled Zero Point Vibrational Energy (zpe) 5657.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5657.4 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 MP3=FULL/6-31G
B
1.08818

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.699
N2 0.000 0.000 0.547
H3 0.000 0.000 -1.872
H4 0.000 0.000 1.542

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24601.17282.2409
N21.24602.41880.9949
H31.17282.41883.4137
H42.24090.99493.4137

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