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All results from a given calculation for BH2 (boron dihydride)

using model chemistry: QCISD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at QCISD(T)/6-31G*
 hartrees
Energy at 0K-25.821580
Energy at 298.15K-25.821449
HF Energy-25.749560
Nuclear repulsion energy4.674053
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)/6-31G*
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 2619 2512        
2 A1 1051 1008        
3 B2 2777 2664        

Unscaled Zero Point Vibrational Energy (zpe) 3223.2 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 3092.1 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)/6-31G*
ABC
35.85799 7.25689 6.03544

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.150
H2 0.000 1.074 -0.375
H3 0.000 -1.074 -0.375

Atom - Atom Distances (Å)
  B1 H2 H3
B11.19521.1952
H21.19522.1471
H31.19522.1471

picture of boron dihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 H3 127.853
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability