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

using model chemistry: CCD/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 CCD/6-311G**
 hartrees
Energy at 0K-139.629990
Energy at 298.15K-139.632197
HF Energy-139.189111
Nuclear repulsion energy54.917390
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/6-311G**
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' 3924 3748 143.16      
2 A' 3189 3046 5.55      
3 A' 1822 1740 343.02      
4 A' 1384 1321 1.85      
5 A' 1082 1034 159.52      
6 A' 948 905 16.43      
7 A' 648 619 81.59      
8 A' 361 345 15.19      
9 A" 3274 3127 0.07      
10 A" 798 763 46.93      
11 A" 632 603 86.90      
12 A" 327 312 1.52      

Unscaled Zero Point Vibrational Energy (zpe) 9194.3 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8781.5 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/6-311G**
ABC
6.85123 0.26999 0.26581

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.391 0.000
B2 0.040 0.000 0.000
O3 0.040 -1.322 0.000
H4 0.040 1.959 0.924
H5 0.040 1.959 -0.924
H6 -0.847 -1.687 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39082.71301.08491.08493.2030
B21.39081.32222.16622.16621.9061
O32.71301.32223.40913.40910.9595
H41.08492.16623.40911.84793.8647
H51.08492.16623.40911.84793.8647
H63.20301.90610.95953.86473.8647

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 121.606
B2 C1 H5 121.606 B2 O3 H6 112.333
H4 C1 H5 116.788
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability