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All results from a given calculation for HBO (Boron hydride oxide)

using model chemistry: MP3=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-100.558135
Energy at 298.15K-100.558362
HF Energy-100.204727
Nuclear repulsion energy21.832803
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 MP3=FULL/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2932 2735 13.60      
2 Σ 1943 1812 76.40      
3 Π 810 755 15.12      
3 Π 810 755 15.12      

Unscaled Zero Point Vibrational Energy (zpe) 3247.0 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 3028.2 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 MP3=FULL/cc-pVTZ
B
1.33203

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.598
H2 0.000 0.000 -1.760
O3 0.000 0.000 0.594

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16131.1921
H21.16132.3534
O31.19212.3534

picture of Boron hydride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 B1 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability