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

using model chemistry: CCSD(T)/cc-pVDZ

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)/cc-pVDZ
 hartrees
Energy at 0K-139.596266
Energy at 298.15K-139.598381
HF Energy-139.158934
Nuclear repulsion energy54.307010
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)/cc-pVDZ
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' 3813 3732        
2 A' 3175 3107        
3 A' 1773 1736        
4 A' 1348 1319        
5 A' 1059 1037        
6 A' 918 898        
7 A' 613 600        
8 A' 322 315        
9 A" 3268 3199        
10 A" 795 778        
11 A" 633 619        
12 A" 314 307        

Unscaled Zero Point Vibrational Energy (zpe) 9014.4 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 8823.3 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)/cc-pVDZ
ABC
6.64253 0.26402 0.25996

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.041 1.407 0.000
B2 0.041 -0.002 0.000
O3 0.041 -1.338 0.000
H4 0.041 1.979 0.936
H5 0.041 1.979 -0.936
H6 -0.864 -1.686 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.40912.74551.09691.09693.2234
B21.40911.33642.19062.19061.9125
O32.74551.33643.44643.44640.9700
H41.09692.19063.44641.87273.8895
H51.09692.19063.44641.87273.8895
H63.22341.91250.97003.88953.8895

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 121.389
B2 C1 H5 121.389 B2 O3 H6 111.038
H4 C1 H5 117.222
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability