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

using model chemistry: CCD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-139.565418
Energy at 298.15K-139.567618
HF Energy-139.151957
Nuclear repulsion energy54.800525
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 CCD/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 A' 3936 3690 118.35      
2 A' 3252 3049 3.55      
3 A' 1837 1723 309.67      
4 A' 1429 1340 0.12      
5 A' 1050 985 180.18      
6 A' 952 893 16.53      
7 A' 670 629 77.90      
8 A' 341 320 16.32      
9 A" 3339 3131 0.60      
10 A" 828 777 47.98      
11 A" 642 602 93.32      
12 A" 330 309 1.68      

Unscaled Zero Point Vibrational Energy (zpe) 9303.0 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 8722.5 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 CCD/6-31G**
ABC
6.92943 0.26845 0.26437

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.395 0.000
B2 0.040 0.004 0.000
O3 0.040 -1.326 0.000
H4 0.040 1.962 0.919
H5 0.040 1.962 -0.919
H6 -0.843 -1.707 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39052.72021.07971.07973.2254
B21.39051.32972.16262.16261.9261
O32.72021.32973.41353.41350.9622
H41.07972.16263.41351.83723.8844
H51.07972.16263.41351.83723.8844
H63.22541.92610.96223.88443.8844

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 121.701
B2 C1 H5 121.701 B2 O3 H6 113.385
H4 C1 H5 116.599
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability