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All results from a given calculation for HBNH (Boranimine)

using model chemistry: MP3=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-80.621359
Energy at 298.15K-80.622838
HF Energy-80.304435
Nuclear repulsion energy24.053092
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=FULL/6-31G(2df,p)
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 4008 4008 207.54      
2 Σ 2949 2949 9.23      
3 Σ 1905 1905 40.79      
4 Π 827 827 0.04      
4 Π 827 827 0.04      
5 Π 618 618 118.89      
5 Π 618 618 118.89      

Unscaled Zero Point Vibrational Energy (zpe) 5876.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5876.0 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=FULL/6-31G(2df,p)
B
1.12097

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.687
N2 0.000 0.000 0.538
H3 0.000 0.000 -1.852
H4 0.000 0.000 1.524

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.22491.16482.2109
N21.22492.38960.9860
H31.16482.38963.3757
H42.21090.98603.3757

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