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All results from a given calculation for HBNH (Boranimine)

using model chemistry: B2PLYP=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 B2PLYP=FULL/6-31G
 hartrees
Energy at 0K-80.670093
Energy at 298.15K-80.671465
HF Energy-80.608972
Nuclear repulsion energy23.704281
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/6-31G
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 3909 3909 169.89      
2 Σ 2945 2945 12.02      
3 Σ 1808 1808 22.16      
4 Π 744 744 1.83      
4 Π 744 744 1.83      
5 Π 581 581 172.74      
5 Π 581 581 172.74      

Unscaled Zero Point Vibrational Energy (zpe) 5655.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5655.9 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 B2PLYP=FULL/6-31G
B
1.08731

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.701
N2 0.000 0.000 0.547
H3 0.000 0.000 -1.866
H4 0.000 0.000 1.541

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24831.16532.2422
N21.24832.41370.9939
H31.16532.41373.4076
H42.24220.99393.4076

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