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All results from a given calculation for HNB (hydrogen nitrogen boron)

using model chemistry: CCSD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-79.913664
Energy at 298.15K-79.913417
Nuclear repulsion energy19.612034
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)/aug-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 3828 3684        
2 Σ 1844 1775        
3 Π 412 397        
3 Π 412 396        

Unscaled Zero Point Vibrational Energy (zpe) 3247.9 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3126.1 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 CCSD(T)/aug-cc-pVDZ
B
1.39695

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.406
B2 0.000 0.000 -0.850
H3 0.000 0.000 1.409

Atom - Atom Distances (Å)
  N1 B2 H3
N11.25591.0034
B21.25592.2593
H31.00342.2593

picture of hydrogen nitrogen boron state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
B2 N1 H3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability