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All results from a given calculation for HBNH (Boranimine)

using model chemistry: QCISD(T)=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 QCISD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-80.580696
Energy at 298.15K-80.581815
HF Energy-80.299321
Nuclear repulsion energy23.557363
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 QCISD(T)=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 3871 3712        
2 Σ 2873 2755        
3 Σ 1788 1714        
4 Π 707 678        
4 Π 707 678        
5 Π 429 412        
5 Π 429 412        

Unscaled Zero Point Vibrational Energy (zpe) 5401.5 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 5180.1 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 QCISD(T)=FULL/cc-pVDZ
B
1.07422

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.703
N2 0.000 0.000 0.550
H3 0.000 0.000 -1.887
H4 0.000 0.000 1.551

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.25361.18342.2545
N21.25362.43701.0009
H31.18342.43703.4379
H42.25451.00093.4379

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