All results from a given calculation for CH3BH2 (methylborane)
using model chemistry: CCSD(T)=FULL/aug-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(T)=FULL/aug-cc-pVQZ
| hartrees |
Energy at 0K | -65.875753 |
Energy at 298.15K | |
HF Energy | -65.470873 |
Nuclear repulsion energy | 31.929416 |
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/aug-cc-pVQZ
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVQZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.019 |
-0.682 |
0.000 |
B2 |
-0.019 |
0.870 |
0.000 |
H3 |
1.052 |
-0.939 |
0.000 |
H4 |
-0.437 |
-1.140 |
0.893 |
H5 |
-0.437 |
-1.140 |
-0.893 |
H6 |
0.015 |
1.480 |
-1.023 |
H7 |
0.015 |
1.480 |
1.023 |
Atom - Atom Distances (Å)
|
C1 |
B2 |
H3 |
H4 |
H5 |
H6 |
H7 |
C1 | | 1.5515 | 1.1009 | 1.0876 | 1.0876 | 2.3917 | 2.3917 |
B2 | 1.5515 | | 2.1019 | 2.2388 | 2.2388 | 1.1916 | 1.1916 | H3 | 1.1009 | 2.1019 | | 1.7478 | 1.7478 | 2.8235 | 2.8235 | H4 | 1.0876 | 2.2388 | 1.7478 | | 1.7862 | 3.2773 | 2.6620 | H5 | 1.0876 | 2.2388 | 1.7478 | 1.7862 | | 2.6620 | 3.2773 | H6 | 2.3917 | 1.1916 | 2.8235 | 3.2773 | 2.6620 | | 2.0459 | H7 | 2.3917 | 1.1916 | 2.8235 | 2.6620 | 3.2773 | 2.0459 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
B2 |
H6 |
120.801 |
|
C1 |
B2 |
H7 |
120.801 |
B2 |
C1 |
H3 |
103.527 |
|
B2 |
C1 |
H4 |
114.929 |
B2 |
C1 |
H5 |
114.929 |
|
H3 |
C1 |
H4 |
105.996 |
H3 |
C1 |
H5 |
105.996 |
|
H4 |
C1 |
H5 |
110.395 |
H6 |
B2 |
H7 |
118.291 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability