All results from a given calculation for CH2BOH (hydroxy(methylene)borane)
using model chemistry: CCSD/cc-pVQZ
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/cc-pVQZ
| hartrees |
Energy at 0K | -139.760985 |
Energy at 298.15K | |
HF Energy | -139.217354 |
Nuclear repulsion energy | 55.047865 |
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/cc-pVQZ
Geometric Data calculated at CCSD/cc-pVQZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.040 |
1.389 |
0.000 |
B2 |
0.040 |
0.002 |
0.000 |
O3 |
0.040 |
-1.317 |
0.000 |
H4 |
0.040 |
1.955 |
0.919 |
H5 |
0.040 |
1.955 |
-0.919 |
H6 |
-0.830 |
-1.718 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
B2 |
O3 |
H4 |
H5 |
H6 |
C1 | | 1.3869 | 2.7058 | 1.0796 | 1.0796 | 3.2259 |
B2 | 1.3869 | | 1.3189 | 2.1585 | 2.1585 | 1.9270 | O3 | 2.7058 | 1.3189 | | 3.3985 | 3.3985 | 0.9573 | H4 | 1.0796 | 2.1585 | 3.3985 | | 1.8386 | 3.8845 | H5 | 1.0796 | 2.1585 | 3.3985 | 1.8386 | | 3.8845 | H6 | 3.2259 | 1.9270 | 0.9573 | 3.8845 | 3.8845 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
B2 |
O3 |
180.000 |
|
B2 |
C1 |
H4 |
121.622 |
B2 |
C1 |
H5 |
121.622 |
|
B2 |
O3 |
H6 |
114.751 |
H4 |
C1 |
H5 |
116.757 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability