All results from a given calculation for B4H10 (Tetraborane(10))
using model chemistry: MP3=FULL/cc-pVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at MP3=FULL/cc-pVTZ
| | hartrees |
| Energy at 0K | -105.153406 |
| Energy at 298.15K | |
| HF Energy | -104.496569 |
| Nuclear repulsion energy | 105.284849 |
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 MP3=FULL/cc-pVTZ
Geometric Data calculated at MP3=FULL/cc-pVTZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| B1 |
-0.858 |
0.000 |
-0.464 |
| B2 |
0.858 |
0.000 |
-0.464 |
| B3 |
0.000 |
1.388 |
0.390 |
| B4 |
0.000 |
-1.388 |
0.390 |
| H5 |
-1.357 |
0.000 |
-1.527 |
| H6 |
1.357 |
0.000 |
-1.527 |
| H7 |
-1.312 |
0.906 |
0.259 |
| H8 |
-1.312 |
-0.906 |
0.259 |
| H9 |
1.312 |
-0.906 |
0.259 |
| H10 |
1.312 |
0.906 |
0.259 |
| H11 |
0.000 |
1.399 |
1.575 |
| H12 |
0.000 |
2.412 |
-0.195 |
| H13 |
0.000 |
-1.399 |
1.575 |
| H14 |
0.000 |
-2.412 |
-0.195 |
Atom - Atom Distances (Å)
| |
B1 |
B2 |
B3 |
B4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| B1 | | 1.7169 | 1.8421 | 1.8421 | 1.1742 | 2.4573 | 1.2449 | 1.2449 | 2.4609 | 2.4609 | 2.6179 | 2.5743 | 2.6179 | 2.5743 |
B2 | 1.7169 | | 1.8421 | 1.8421 | 2.4573 | 1.1742 | 2.4609 | 2.4609 | 1.2449 | 1.2449 | 2.6179 | 2.5743 | 2.6179 | 2.5743 | B3 | 1.8421 | 1.8421 | | 2.7758 | 2.7286 | 2.7286 | 1.4042 | 2.6459 | 2.6459 | 1.4042 | 1.1848 | 1.1797 | 3.0283 | 3.8447 | B4 | 1.8421 | 1.8421 | 2.7758 | | 2.7286 | 2.7286 | 2.6459 | 1.4042 | 1.4042 | 2.6459 | 3.0283 | 3.8447 | 1.1848 | 1.1797 | H5 | 1.1742 | 2.4573 | 2.7286 | 2.7286 | | 2.7140 | 2.0035 | 2.0035 | 3.3372 | 3.3372 | 3.6639 | 3.0714 | 3.6639 | 3.0714 | H6 | 2.4573 | 1.1742 | 2.7286 | 2.7286 | 2.7140 | | 3.3372 | 3.3372 | 2.0035 | 2.0035 | 3.6639 | 3.0714 | 3.6639 | 3.0714 | H7 | 1.2449 | 2.4609 | 1.4042 | 2.6459 | 2.0035 | 3.3372 | | 1.8118 | 3.1892 | 2.6246 | 1.9228 | 2.0486 | 2.9609 | 3.5968 | H8 | 1.2449 | 2.4609 | 2.6459 | 1.4042 | 2.0035 | 3.3372 | 1.8118 | | 2.6246 | 3.1892 | 2.9609 | 3.5968 | 1.9228 | 2.0486 | H9 | 2.4609 | 1.2449 | 2.6459 | 1.4042 | 3.3372 | 2.0035 | 3.1892 | 2.6246 | | 1.8118 | 2.9609 | 3.5968 | 1.9228 | 2.0486 | H10 | 2.4609 | 1.2449 | 1.4042 | 2.6459 | 3.3372 | 2.0035 | 2.6246 | 3.1892 | 1.8118 | | 1.9228 | 2.0486 | 2.9609 | 3.5968 | H11 | 2.6179 | 2.6179 | 1.1848 | 3.0283 | 3.6639 | 3.6639 | 1.9228 | 2.9609 | 2.9609 | 1.9228 | | 2.0397 | 2.7981 | 4.2021 | H12 | 2.5743 | 2.5743 | 1.1797 | 3.8447 | 3.0714 | 3.0714 | 2.0486 | 3.5968 | 3.5968 | 2.0486 | 2.0397 | | 4.2021 | 4.8239 | H13 | 2.6179 | 2.6179 | 3.0283 | 1.1848 | 3.6639 | 3.6639 | 2.9609 | 1.9228 | 1.9228 | 2.9609 | 2.7981 | 4.2021 | | 2.0397 | H14 | 2.5743 | 2.5743 | 3.8447 | 1.1797 | 3.0714 | 3.0714 | 3.5968 | 2.0486 | 2.0486 | 3.5968 | 4.2021 | 4.8239 | 2.0397 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| B1 |
B2 |
B3 |
62.225 |
|
B1 |
B2 |
B4 |
62.225 |
| B1 |
B2 |
H6 |
115.125 |
|
B1 |
B2 |
H9 |
111.382 |
| B1 |
B2 |
H10 |
111.382 |
|
B1 |
B3 |
B2 |
55.550 |
| B1 |
B3 |
H7 |
42.482 |
|
B1 |
B3 |
H10 |
97.674 |
| B1 |
B3 |
H11 |
118.097 |
|
B1 |
B3 |
H12 |
115.072 |
| B1 |
B4 |
B2 |
55.550 |
|
B1 |
B4 |
H8 |
42.482 |
| B1 |
B4 |
H9 |
97.674 |
|
B1 |
B4 |
H13 |
118.097 |
| B1 |
B4 |
H14 |
115.072 |
|
B1 |
H7 |
B3 |
87.900 |
| B1 |
H8 |
B4 |
87.900 |
|
B2 |
B1 |
B3 |
62.225 |
| B2 |
B1 |
B4 |
62.225 |
|
B2 |
B1 |
H5 |
115.125 |
| B2 |
B1 |
H7 |
111.382 |
|
B2 |
B1 |
H8 |
111.382 |
| B2 |
B3 |
H7 |
97.674 |
|
B2 |
B3 |
H10 |
42.482 |
| B2 |
B3 |
H11 |
118.097 |
|
B2 |
B3 |
H12 |
115.072 |
| B2 |
B4 |
H8 |
97.674 |
|
B2 |
B4 |
H9 |
42.482 |
| B2 |
B4 |
H13 |
118.097 |
|
B2 |
B4 |
H14 |
115.072 |
| B2 |
H9 |
B4 |
87.900 |
|
B2 |
H10 |
B3 |
87.900 |
| B3 |
B1 |
B4 |
97.775 |
|
B3 |
B1 |
H5 |
128.161 |
| B3 |
B1 |
H7 |
49.618 |
|
B3 |
B1 |
H8 |
116.654 |
| B3 |
B2 |
B4 |
97.775 |
|
B3 |
B2 |
H6 |
128.161 |
| B3 |
B2 |
H9 |
116.654 |
|
B3 |
B2 |
H10 |
49.618 |
| B4 |
B1 |
H5 |
128.161 |
|
B4 |
B1 |
H7 |
116.654 |
| B4 |
B1 |
H8 |
49.618 |
|
B4 |
B2 |
H6 |
128.161 |
| B4 |
B2 |
H9 |
49.618 |
|
B4 |
B2 |
H10 |
116.654 |
| H5 |
B1 |
H7 |
111.792 |
|
H5 |
B1 |
H8 |
111.792 |
| H6 |
B2 |
H9 |
111.792 |
|
H6 |
B2 |
H10 |
111.792 |
| H7 |
B1 |
H8 |
93.383 |
|
H7 |
B3 |
H10 |
138.320 |
| H7 |
B3 |
H11 |
95.549 |
|
H7 |
B3 |
H12 |
104.571 |
| H8 |
B4 |
H9 |
138.320 |
|
H8 |
B4 |
H13 |
95.549 |
| H8 |
B4 |
H14 |
104.571 |
|
H9 |
B2 |
H10 |
93.383 |
| H9 |
B4 |
H13 |
95.549 |
|
H9 |
B4 |
H14 |
104.571 |
| H10 |
B3 |
H11 |
95.549 |
|
H10 |
B3 |
H12 |
104.571 |
| H11 |
B3 |
H12 |
119.223 |
|
H13 |
B4 |
H14 |
119.223 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability