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All results from a given calculation for HBNH (Boranimine)

using model chemistry: B2PLYP=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-80.761413
Energy at 298.15K-80.762617
HF Energy-80.663062
Nuclear repulsion energy23.842717
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/TZVP
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 3897 3719 209.06      
2 Σ 2914 2780 10.38      
3 Σ 1821 1738 35.86      
4 Π 748 714 0.58      
4 Π 748 714 0.58      
5 Π 458 437 147.76      
5 Π 458 437 147.76      

Unscaled Zero Point Vibrational Energy (zpe) 5521.5 cm-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 5268.7 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/TZVP
B
1.10079

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

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 1.535

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23861.16552.2301
N21.23862.40410.9915
H31.16552.40413.3956
H42.23010.99153.3956

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