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All results from a given calculation for HBNH (Boranimine)

using model chemistry: B2PLYP=FULLultrafine/6-311G**

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 B2PLYP=FULLultrafine/6-311G**
 hartrees
Energy at 0K-80.755222
Energy at 298.15K 
HF Energy-80.655612
Nuclear repulsion energy23.843250
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 B2PLYP=FULLultrafine/6-311G**
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 3896 3896 202.83      
2 Σ 2903 2903 8.72      
3 Σ 1825 1825 29.58      
4 Π 745 745 1.31      
4 Π 745 745 1.31      
5 Π 452 452 132.20      
5 Π 452 452 132.20      

Unscaled Zero Point Vibrational Energy (zpe) 5509.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5509.4 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 B2PLYP=FULLultrafine/6-311G**
B
1.10111

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.695
N2 0.000 0.000 0.543
H3 0.000 0.000 -1.861
H4 0.000 0.000 1.536

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23821.16552.2309
N21.23822.40360.9927
H31.16552.40363.3963
H42.23090.99273.3963

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