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All results from a given calculation for HBNH (Boranimine)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-80.722089
Energy at 298.15K-80.723263
HF Energy-80.635938
Nuclear repulsion energy23.701867
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=FULL/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 3878 3717 208.39      
2 Σ 2907 2786 10.20      
3 Σ 1818 1742 28.44      
4 Π 731 701 2.73      
4 Π 731 701 2.73      
5 Π 449 431 104.10      
5 Π 449 431 104.10      

Unscaled Zero Point Vibrational Energy (zpe) 5481.2 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 5253.8 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 B2PLYP=FULL/cc-pVDZ
B
1.08793

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.699
N2 0.000 0.000 0.546
H3 0.000 0.000 -1.875
H4 0.000 0.000 1.544

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24501.17612.2430
N21.24502.42120.9979
H31.17612.42123.4191
H42.24300.99793.4191

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