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All results from a given calculation for HBNH (Boranimine)

using model chemistry: MP4/aug-cc-pVDZ

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 MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-80.592954
Energy at 298.15K-80.594053
HF Energy-80.305341
Nuclear repulsion energy23.502346
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 MP4/6-31G*
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 3880 3791        
2 Σ 2917 2850        
3 Σ 1790 1749        
4 Π 710 693        
4 Π 710 693        
5 Π 475 464        
5 Π 475 464        

Unscaled Zero Point Vibrational Energy (zpe) 5478.9 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 5352.3 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 MP4/aug-cc-pVDZ
B
1.06900

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.706
N2 0.000 0.000 0.552
H3 0.000 0.000 -1.887
H4 0.000 0.000 1.554

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.25791.18092.2601
N21.25792.43881.0023
H31.18092.43883.4410
H42.26011.00233.4410

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