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

using model chemistry: B2PLYP=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULL/STO-3G
 hartrees
Energy at 0K-137.898210
Energy at 298.15K-137.900402
HF Energy-137.845547
Nuclear repulsion energy54.784916
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 B2PLYP=FULL/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3803 3803 1.38      
2 A' 3430 3430 36.71      
3 A' 2016 2016 137.57      
4 A' 1572 1572 0.78      
5 A' 1207 1207 93.18      
6 A' 1004 1004 19.16      
7 A' 815 815 38.54      
8 A' 356 356 14.73      
9 A" 3560 3560 1.95      
10 A" 905 905 42.43      
11 A" 765 765 54.02      
12 A" 333 333 2.53      

Unscaled Zero Point Vibrational Energy (zpe) 9882.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9882.6 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 B2PLYP=FULL/STO-3G
ABC
6.63694 0.27173 0.26799

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.043 1.377 0.000
B2 0.043 0.010 0.000
O3 0.043 -1.320 0.000
H4 0.043 1.966 0.919
H5 0.043 1.966 -0.919
H6 -0.902 -1.688 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.36722.69671.09161.09163.2074
B21.36721.32952.16152.16151.9430
O32.69671.32953.41203.41201.0141
H41.09162.16153.41201.83793.8847
H51.09162.16153.41201.83793.8847
H63.20741.94301.01413.88473.8847

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 122.667
B2 C1 H5 122.667 B2 O3 H6 111.300
H4 C1 H5 114.666
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability