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

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-25.838001
Energy at 298.15K-25.837872
HF Energy-25.753601
Nuclear repulsion energy4.717961
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 CCD/6-31+G**
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 2674 2520 17.90      
2 A1 1067 1005 20.84      
3 B2 2835 2671 106.25      

Unscaled Zero Point Vibrational Energy (zpe) 3287.9 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 3098.2 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 CCD/6-31+G**
ABC
37.30249 7.35965 6.14689

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.147
H2 0.000 1.066 -0.368
H3 0.000 -1.066 -0.368

Atom - Atom Distances (Å)
  B1 H2 H3
B11.18391.1839
H21.18392.1320
H31.18392.1320

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 128.426
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability