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

using model chemistry: MP2=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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-139.744207
Energy at 298.15K-139.746373
HF Energy-139.206743
Nuclear repulsion energy55.065299
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-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' 3867 3672 178.96      
2 A' 3222 3059 12.85      
3 A' 1812 1721 359.00      
4 A' 1374 1305 3.68      
5 A' 993 943 155.06      
6 A' 950 902 18.34      
7 A' 649 616 78.57      
8 A' 361 343 16.86      
9 A" 3295 3128 1.47      
10 A" 783 743 38.46      
11 A" 608 578 81.70      
12 A" 315 299 1.21      

Unscaled Zero Point Vibrational Energy (zpe) 9114.6 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8653.4 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-pVTZ
ABC
6.96908 0.27130 0.26712

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.388 0.000
B2 0.040 0.003 0.000
O3 0.040 -1.317 0.000
H4 0.040 1.950 0.917
H5 0.040 1.950 -0.917
H6 -0.838 -1.709 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.38562.70551.07571.07573.2192
B21.38561.31992.15282.15281.9236
O32.70551.31993.39383.39380.9614
H41.07572.15283.39381.83463.8731
H51.07572.15283.39381.83463.8731
H63.21921.92360.96143.87313.8731

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 121.494
B2 C1 H5 121.494 B2 O3 H6 114.036
H4 C1 H5 117.012
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability