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All results from a given calculation for CH2BOH (hydroxy(methylene)borane)

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 CS 1A'
Energy calculated at MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-139.760806
Energy at 298.15K-139.763014
HF Energy-139.207070
Nuclear repulsion energy55.215894
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
(Å4/u)
Dep P Dep U
1 A' 3946 3680 167.09      
2 A' 3226 3009 8.58      
3 A' 1833 1709 386.87      
4 A' 1395 1301 2.74      
5 A' 1017 948 171.81      
6 A' 963 898 13.84      
7 A' 679 633 77.92      
8 A' 361 337 15.68      
9 A" 3290 3069 0.35      
10 A" 801 747 41.07      
11 A" 614 573 84.35      
12 A" 324 302 1.87      

Unscaled Zero Point Vibrational Energy (zpe) 9224.5 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 8602.8 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
ABC
7.03927 0.27264 0.26838

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.039 1.385 0.000
B2 0.039 0.001 0.000
O3 0.039 -1.313 0.000
H4 0.039 1.949 0.915
H5 0.039 1.949 -0.915
H6 -0.829 -1.712 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.38352.69791.07511.07513.2163
B21.38351.31432.15202.15201.9208
O32.69791.31433.38803.38800.9556
H41.07512.15203.38801.83023.8723
H51.07512.15203.38801.83023.8723
H63.21631.92080.95563.87233.8723

picture of hydroxy(methylene)borane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 B2 O3 180.000 B2 C1 H4 121.656
B2 C1 H5 121.656 B2 O3 H6 114.674
H4 C1 H5 116.687
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability