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

using model chemistry: MP2/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-25.822505
Energy at 298.15K-25.822374
HF Energy-25.753710
Nuclear repulsion energy4.658122
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/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 2619 2511 18.11      
2 A1 1039 996 15.61      
3 B2 2780 2666 109.67      

Unscaled Zero Point Vibrational Energy (zpe) 3218.9 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 3086.9 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/aug-cc-pVDZ
ABC
36.00225 7.18986 5.99302

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-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 1.079 -0.374
H3 0.000 -1.079 -0.374

Atom - Atom Distances (Å)
  B1 H2 H3
B11.19921.1992
H21.19922.1571
H31.19922.1571

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 128.154
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability