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

using model chemistry: CCSD(T)=FULL/TZVP

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)=FULL/TZVP
 hartrees
Energy at 0K-139.714954
Energy at 298.15K-139.717068
HF Energy-139.202067
Nuclear repulsion energy54.751898
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)=FULL/TZVP
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' 3838 3669        
2 A' 3177 3037        
3 A' 1788 1709        
4 A' 1373 1313        
5 A' 1027 982        
6 A' 934 893        
7 A' 591 565        
8 A' 328 313        
9 A" 3263 3119        
10 A" 788 754        
11 A" 620 593        
12 A" 324 310        

Unscaled Zero Point Vibrational Energy (zpe) 9025.4 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 8628.3 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)=FULL/TZVP
ABC
6.85919 0.26816 0.26409

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.396 0.000
B2 0.040 0.002 0.000
O3 0.040 -1.326 0.000
H4 0.040 1.963 0.922
H5 0.040 1.963 -0.922
H6 -0.850 -1.699 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39402.72231.08261.08263.2200
B21.39401.32832.16712.16711.9195
O32.72231.32833.41633.41630.9650
H41.08262.16713.41631.84413.8796
H51.08262.16713.41631.84413.8796
H63.22001.91950.96503.87963.8796

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 121.601
B2 C1 H5 121.601 B2 O3 H6 112.690
H4 C1 H5 116.798
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability