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All results from a given calculation for HBNH (Boranimine)

using model chemistry: MP2/aug-cc-pVQZ

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-pVQZ
 hartrees
Energy at 0K-80.660133
Energy at 298.15K-80.661359
HF Energy-80.332280
Nuclear repulsion energy23.797211
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-pVQZ
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 3881 3686 197.95      
2 Σ 2919 2772 9.01      
3 Σ 1798 1708 32.09      
4 Π 741 704 1.11      
4 Π 741 704 1.11      
5 Π 475 451 107.65      
5 Π 475 451 107.65      

Unscaled Zero Point Vibrational Energy (zpe) 5515.4 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 5238.0 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-pVQZ
B
1.09620

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.697
N2 0.000 0.000 0.545
H3 0.000 0.000 -1.862
H4 0.000 0.000 1.536

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24211.16512.2336
N21.24212.40720.9915
H31.16512.40723.3987
H42.23360.99153.3987

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