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

using model chemistry: QCISD/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 QCISD/aug-cc-pVDZ
 hartrees
Energy at 0K-26.510996
Energy at 298.15K-26.512442
HF Energy-26.391221
Nuclear repulsion energy7.345562
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/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' 2553 2473 0.00      
2 A2" 1150 1114 80.38      
3 E' 2682 2598 138.09      
3 E' 2682 2598 138.09      
4 E' 1208 1170 20.38      
4 E' 1208 1170 20.38      

Unscaled Zero Point Vibrational Energy (zpe) 5741.2 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 5561.5 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/aug-cc-pVDZ
ABC
7.67484 7.67484 3.83742

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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
B11.20541.20541.2054
H21.20542.08782.0878
H31.20542.08782.0878
H41.20542.08782.0878

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