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

using model chemistry: MP3=FULL/6-31G**

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/6-31G**
 hartrees
Energy at 0K-100.436343
Energy at 298.15K-100.436555
HF Energy-100.166675
Nuclear repulsion energy21.682825
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/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 Σ 3001 3001 12.30      
2 Σ 1949 1949 67.05      
3 Π 794 794 15.72      
3 Π 794 794 15.72      

Unscaled Zero Point Vibrational Energy (zpe) 3268.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3268.1 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 MP3=FULL/6-31G**
B
1.31414

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
B1 0.000 0.000 -0.603
H2 0.000 0.000 -1.766
O3 0.000 0.000 0.598

Atom - Atom Distances (Å)
  B1 H2 O3
B11.16301.2015
H21.16302.3645
O31.20152.3645

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