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

using model chemistry: MP2=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-25.820921
Energy at 298.15K-25.820791
HF Energy-25.752981
Nuclear repulsion energy4.650837
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 MP2=FULL/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 2641 2510 12.36      
2 A1 1051 999 14.53      
3 B2 2802 2663 108.69      

Unscaled Zero Point Vibrational Energy (zpe) 3246.6 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 3085.6 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 MP2=FULL/cc-pVDZ
ABC
35.74569 7.17377 5.97471

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 0.150
H2 0.000 1.080 -0.376
H3 0.000 -1.080 -0.376

Atom - Atom Distances (Å)
  B1 H2 H3
B11.20111.2011
H21.20112.1595
H31.20112.1595

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 128.043
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability