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

using model chemistry: CCSD(T)/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/6-311G*
 hartrees
Energy at 0K-139.619632
Energy at 298.15K-139.621794
HF Energy-139.176567
Nuclear repulsion energy54.713426
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 CCSD(T)/6-311G*
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' 3810 3667        
2 A' 3142 3024        
3 A' 1793 1726        
4 A' 1389 1337        
5 A' 1046 1007        
6 A' 930 895        
7 A' 624 601        
8 A' 334 321        
9 A" 3223 3103        
10 A" 815 785        
11 A" 648 624        
12 A" 329 317        

Unscaled Zero Point Vibrational Energy (zpe) 9041.1 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 8703.0 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 CCSD(T)/6-311G*
ABC
6.87029 0.26779 0.26363

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.397 0.000
B2 0.040 -0.001 0.000
O3 0.040 -1.326 0.000
H4 0.040 1.970 0.925
H5 0.040 1.970 -0.925
H6 -0.842 -1.713 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39722.72241.08821.08823.2321
B21.39721.32512.17712.17711.9261
O32.72241.32513.42333.42330.9634
H41.08822.17713.42331.84943.8985
H51.08822.17713.42331.84943.8985
H63.23211.92610.96343.89853.8985

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 121.818
B2 C1 H5 121.818 B2 O3 H6 113.683
H4 C1 H5 116.365
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability