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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-139.536747
Energy at 298.15K-139.538936
HF Energy-139.139957
Nuclear repulsion energy54.674871
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' 3791 3589 116.72      
2 A' 3207 3035 4.13      
3 A' 1832 1734 308.04      
4 A' 1421 1345 0.66      
5 A' 1056 1000 187.33      
6 A' 948 898 15.50      
7 A' 672 636 88.42      
8 A' 338 320 16.88      
9 A" 3287 3111 0.35      
10 A" 828 784 52.31      
11 A" 642 608 96.18      
12 A" 332 314 1.26      

Unscaled Zero Point Vibrational Energy (zpe) 9176.7 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 8685.8 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 CCD/6-31G*
ABC
6.84519 0.26780 0.26374

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 0.041 1.395 0.000
B2 0.041 0.004 0.000
O3 0.041 -1.327 0.000
H4 0.041 1.968 0.923
H5 0.041 1.968 -0.923
H6 -0.852 -1.710 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39112.72221.08611.08613.2307
B21.39111.33122.17002.17001.9323
O32.72221.33123.42203.42200.9709
H41.08612.17003.42201.84523.8955
H51.08612.17003.42201.84523.8955
H63.23071.93230.97093.89553.8955

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 121.843
B2 C1 H5 121.843 B2 O3 H6 113.219
H4 C1 H5 116.313
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability