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All results from a given calculation for HBNH (Boranimine)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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 MP2=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-80.673850
Energy at 298.15K-80.675159
HF Energy-80.326103
Nuclear repulsion energy23.827404
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 MP2=FULL/6-311+G(3df,2p)
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 3894 3671 200.44      
2 Σ 2934 2766 8.36      
3 Σ 1807 1704 31.01      
4 Π 756 713 0.95      
4 Π 756 713 0.95      
5 Π 521 491 112.93      
5 Π 521 491 112.93      

Unscaled Zero Point Vibrational Energy (zpe) 5594.4 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 5273.8 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 MP2=FULL/6-311+G(3df,2p)
B
1.09943

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.696
N2 0.000 0.000 0.544
H3 0.000 0.000 -1.860
H4 0.000 0.000 1.536

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23971.16412.2321
N21.23972.40390.9924
H31.16412.40393.3962
H42.23210.99243.3962

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