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All results from a given calculation for HBNH (Boranimine)

using model chemistry: MP3/6-311+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 MP3/6-311+G(3df,2p)
 hartrees
Energy at 0K-80.638073
Energy at 298.15K-80.639398
HF Energy-80.326595
Nuclear repulsion energy23.931634
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 MP3/6-311+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 3945 3945 198.08      
2 Σ 2908 2908 16.90      
3 Σ 1875 1875 59.50      
4 Π 766 766 0.30      
4 Π 766 766 0.30      
5 Π 527 527 123.01      
5 Π 527 527 123.01      

Unscaled Zero Point Vibrational Energy (zpe) 5656.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5656.8 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 MP3/6-311+G(3df,2p)
B
1.10936

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.691
N2 0.000 0.000 0.541
H3 0.000 0.000 -1.859
H4 0.000 0.000 1.530

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23221.16732.2217
N21.23222.39960.9895
H31.16732.39963.3890
H42.22170.98953.3890

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