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All results from a given calculation for HBNH (Boranimine)

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

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 CCSD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-80.696749
Energy at 298.15K-80.698009
HF Energy-80.327158
Nuclear repulsion energy23.830497
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 CCSD(T)=FULL/aug-cc-pVTZ
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 3883 3742        
2 Σ 2865 2761        
3 Σ 1818 1752        
4 Π 768 740        
4 Π 768 740        
5 Π 481 464        
5 Π 481 464        

Unscaled Zero Point Vibrational Energy (zpe) 5531.4 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 5330.6 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 CCSD(T)=FULL/aug-cc-pVTZ
B
1.09936

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.696
N2 0.000 0.000 0.544
H3 0.000 0.000 -1.863
H4 0.000 0.000 1.534

Atom - Atom Distances (Å)
  B1 N2 H3 H4
B11.23961.16702.2295
N21.23962.40660.9899
H31.16702.40663.3965
H42.22950.98993.3965

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