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All results from a given calculation for HBNH (Boranimine)

using model chemistry: MP3=FULL/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 MP3=FULL/6-31+G**
 hartrees
Energy at 0K-80.574162
Energy at 298.15K-80.575494
HF Energy-80.303269
Nuclear repulsion energy23.853726
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/6-31+G**
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 3986 3713 193.76      
2 Σ 2967 2764 19.34      
3 Σ 1886 1757 53.70      
4 Π 750 699 2.89      
4 Π 750 699 2.89      
5 Π 544 507 148.67      
5 Π 544 507 148.67      

Unscaled Zero Point Vibrational Energy (zpe) 5713.4 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 5322.6 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/6-31+G**
B
1.10160

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

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 -1.859
H4 0.000 0.000 1.533

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23851.16422.2286
N21.23852.40270.9901
H31.16422.40273.3927
H42.22860.99013.3927

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