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All results from a given calculation for HBNH (Boranimine)

using model chemistry: MP2/6-31G**

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 MP2/6-31G**
 hartrees
Energy at 0K-80.548574
Energy at 298.15K-80.549779
HF Energy-80.296038
Nuclear repulsion energy23.716207
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 MP2/6-31G**
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 3947 3696 196.26      
2 Σ 2969 2781 8.74      
3 Σ 1826 1710 15.83      
4 Π 736 689 2.46      
4 Π 736 689 2.46      
5 Π 470 440 120.62      
5 Π 470 440 120.62      

Unscaled Zero Point Vibrational Energy (zpe) 5576.8 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 5222.6 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 MP2/6-31G**
B
1.08828

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.701
N2 0.000 0.000 0.547
H3 0.000 0.000 -1.866
H4 0.000 0.000 1.540

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.24791.16492.2407
N21.24792.41280.9928
H31.16492.41283.4056
H42.24070.99283.4056

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