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All results from a given calculation for BH3 (boron trihydride)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at CCSD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-26.514869
Energy at 298.15K-26.516314
HF Energy-26.391209
Nuclear repulsion energy7.342494
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-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 A1' 2552 2478        
2 A2" 1143 1110        
3 E' 2682 2605        
3 E' 2682 2604        
4 E' 1204 1169        
4 E' 1204 1169        

Unscaled Zero Point Vibrational Energy (zpe) 5732.7 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 5567.6 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-pVDZ
ABC
7.67665 7.67665 3.83833

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.000
H2 0.000 1.205 0.000
H3 1.044 -0.603 0.000
H4 -1.044 -0.603 0.000

Atom - Atom Distances (Å)
  B1 H2 H3 H4
B11.20521.20521.2052
H21.20522.08752.0875
H31.20522.08752.0875
H41.20522.08752.0875

picture of boron trihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 120.000 H2 B1 H4 120.000
H3 B1 H4 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability