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All results from a given calculation for HBNH (Boranimine)

using model chemistry: MP2/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 MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-80.567049
Energy at 298.15K-80.568227
HF Energy-80.305748
Nuclear repulsion energy23.558780
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/aug-cc-pVDZ
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 3857 3699 195.07      
2 Σ 2895 2776 9.46      
3 Σ 1769 1696 30.88      
4 Π 739 709 2.79      
4 Π 739 709 2.79      
5 Π 446 427 109.33      
5 Π 446 427 109.33      

Unscaled Zero Point Vibrational Energy (zpe) 5444.8 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 5221.6 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/aug-cc-pVDZ
B
1.07429

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.704
N2 0.000 0.000 0.550
H3 0.000 0.000 -1.882
H4 0.000 0.000 1.552

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.25471.17722.2560
N21.25472.43181.0014
H31.17722.43183.4332
H42.25601.00143.4332

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