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All results from a given calculation for HBNH (Boranimine)

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-80.728847
Energy at 298.15K 
HF Energy-80.640521
Nuclear repulsion energy23.763078
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/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 3914 3914 197.80      
2 Σ 2930 2930 14.60      
3 Σ 1823 1823 42.85      
4 Π 742 742 2.46      
4 Π 742 742 2.46      
5 Π 510 510 142.81      
5 Π 510 510 142.81      

Unscaled Zero Point Vibrational Energy (zpe) 5585.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5585.3 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 B2PLYP=FULLultrafine/6-31+G**
B
1.09312

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.698
N2 0.000 0.000 0.545
H3 0.000 0.000 -1.865
H4 0.000 0.000 1.539

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24391.16622.2372
N21.24392.41010.9933
H31.16622.41013.4033
H42.23720.99333.4033

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