All results from a given calculation for B4H10 (Tetraborane(10))
using model chemistry: MP4=FULL/aug-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 MP4=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -105.195823 |
Energy at 298.15K | |
HF Energy | -104.497323 |
Nuclear repulsion energy | 105.000444 |
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 MP4=FULL/aug-cc-pVTZ
Geometric Data calculated at MP4=FULL/aug-cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
-0.861 |
0.000 |
-0.468 |
B2 |
0.861 |
0.000 |
-0.468 |
B3 |
0.000 |
1.386 |
0.393 |
B4 |
0.000 |
-1.386 |
0.393 |
H5 |
-1.357 |
0.000 |
-1.538 |
H6 |
1.357 |
0.000 |
-1.538 |
H7 |
-1.321 |
0.912 |
0.256 |
H8 |
-1.321 |
-0.912 |
0.256 |
H9 |
1.321 |
-0.912 |
0.256 |
H10 |
1.321 |
0.912 |
0.256 |
H11 |
0.000 |
1.383 |
1.584 |
H12 |
0.000 |
2.421 |
-0.184 |
H13 |
0.000 |
-1.383 |
1.584 |
H14 |
0.000 |
-2.421 |
-0.184 |
Atom - Atom Distances (Å)
|
B1 |
B2 |
B3 |
B4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
B1 | | 1.7215 | 1.8447 | 1.8447 | 1.1789 | 2.4621 | 1.2521 | 1.2521 | 2.4728 | 2.4728 | 2.6204 | 2.5847 | 2.6204 | 2.5847 |
B2 | 1.7215 | | 1.8447 | 1.8447 | 2.4621 | 1.1789 | 2.4728 | 2.4728 | 1.2521 | 1.2521 | 2.6204 | 2.5847 | 2.6204 | 2.5847 | B3 | 1.8447 | 1.8447 | | 2.7712 | 2.7366 | 2.7366 | 1.4097 | 2.6533 | 2.6533 | 1.4097 | 1.1907 | 1.1853 | 3.0142 | 3.8498 | B4 | 1.8447 | 1.8447 | 2.7712 | | 2.7366 | 2.7366 | 2.6533 | 1.4097 | 1.4097 | 2.6533 | 3.0142 | 3.8498 | 1.1907 | 1.1853 | H5 | 1.1789 | 2.4621 | 2.7366 | 2.7366 | | 2.7141 | 2.0127 | 2.0127 | 3.3496 | 3.3496 | 3.6741 | 3.0874 | 3.6741 | 3.0874 | H6 | 2.4621 | 1.1789 | 2.7366 | 2.7366 | 2.7141 | | 3.3496 | 3.3496 | 2.0127 | 2.0127 | 3.6741 | 3.0874 | 3.6741 | 3.0874 | H7 | 1.2521 | 2.4728 | 1.4097 | 2.6533 | 2.0127 | 3.3496 | | 1.8233 | 3.2095 | 2.6413 | 1.9310 | 2.0531 | 2.9621 | 3.6114 | H8 | 1.2521 | 2.4728 | 2.6533 | 1.4097 | 2.0127 | 3.3496 | 1.8233 | | 2.6413 | 3.2095 | 2.9621 | 3.6114 | 1.9310 | 2.0531 | H9 | 2.4728 | 1.2521 | 2.6533 | 1.4097 | 3.3496 | 2.0127 | 3.2095 | 2.6413 | | 1.8233 | 2.9621 | 3.6114 | 1.9310 | 2.0531 | H10 | 2.4728 | 1.2521 | 1.4097 | 2.6533 | 3.3496 | 2.0127 | 2.6413 | 3.2095 | 1.8233 | | 1.9310 | 2.0531 | 2.9621 | 3.6114 | H11 | 2.6204 | 2.6204 | 1.1907 | 3.0142 | 3.6741 | 3.6741 | 1.9310 | 2.9621 | 2.9621 | 1.9310 | | 2.0500 | 2.7670 | 4.1950 | H12 | 2.5847 | 2.5847 | 1.1853 | 3.8498 | 3.0874 | 3.0874 | 2.0531 | 3.6114 | 3.6114 | 2.0531 | 2.0500 | | 4.1950 | 4.8412 | H13 | 2.6204 | 2.6204 | 3.0142 | 1.1907 | 3.6741 | 3.6741 | 2.9621 | 1.9310 | 1.9310 | 2.9621 | 2.7670 | 4.1950 | | 2.0500 | H14 | 2.5847 | 2.5847 | 3.8498 | 1.1853 | 3.0874 | 3.0874 | 3.6114 | 2.0531 | 2.0531 | 3.6114 | 4.1950 | 4.8412 | 2.0500 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
B2 |
B3 |
62.185 |
|
B1 |
B2 |
B4 |
62.185 |
B1 |
B2 |
H6 |
114.899 |
|
B1 |
B2 |
H9 |
111.548 |
B1 |
B2 |
H10 |
111.548 |
|
B1 |
B3 |
B2 |
55.629 |
B1 |
B3 |
H7 |
42.699 |
|
B1 |
B3 |
H10 |
98.007 |
B1 |
B3 |
H11 |
117.753 |
|
B1 |
B3 |
H12 |
115.365 |
B1 |
B4 |
B2 |
55.629 |
|
B1 |
B4 |
H8 |
42.699 |
B1 |
B4 |
H9 |
98.007 |
|
B1 |
B4 |
H13 |
117.753 |
B1 |
B4 |
H14 |
115.365 |
|
B1 |
H7 |
B3 |
87.527 |
B1 |
H8 |
B4 |
87.527 |
|
B2 |
B1 |
B3 |
62.185 |
B2 |
B1 |
B4 |
62.185 |
|
B2 |
B1 |
H5 |
114.899 |
B2 |
B1 |
H7 |
111.548 |
|
B2 |
B1 |
H8 |
111.548 |
B2 |
B3 |
H7 |
98.007 |
|
B2 |
B3 |
H10 |
42.699 |
B2 |
B3 |
H11 |
117.753 |
|
B2 |
B3 |
H12 |
115.365 |
B2 |
B4 |
H8 |
98.007 |
|
B2 |
B4 |
H9 |
42.699 |
B2 |
B4 |
H13 |
117.753 |
|
B2 |
B4 |
H14 |
115.365 |
B2 |
H9 |
B4 |
87.527 |
|
B2 |
H10 |
B3 |
87.527 |
B3 |
B1 |
B4 |
97.377 |
|
B3 |
B1 |
H5 |
128.319 |
B3 |
B1 |
H7 |
49.775 |
|
B3 |
B1 |
H8 |
116.614 |
B3 |
B2 |
B4 |
97.377 |
|
B3 |
B2 |
H6 |
128.319 |
B3 |
B2 |
H9 |
116.614 |
|
B3 |
B2 |
H10 |
49.775 |
B4 |
B1 |
H5 |
128.319 |
|
B4 |
B1 |
H7 |
116.614 |
B4 |
B1 |
H8 |
49.775 |
|
B4 |
B2 |
H6 |
128.319 |
B4 |
B2 |
H9 |
49.775 |
|
B4 |
B2 |
H10 |
116.614 |
H5 |
B1 |
H7 |
111.737 |
|
H5 |
B1 |
H8 |
111.737 |
H6 |
B2 |
H9 |
111.737 |
|
H6 |
B2 |
H10 |
111.737 |
H7 |
B1 |
H8 |
93.453 |
|
H7 |
B3 |
H10 |
139.038 |
H7 |
B3 |
H11 |
95.532 |
|
H7 |
B3 |
H12 |
104.259 |
H8 |
B4 |
H9 |
139.038 |
|
H8 |
B4 |
H13 |
95.532 |
H8 |
B4 |
H14 |
104.259 |
|
H9 |
B2 |
H10 |
93.453 |
H9 |
B4 |
H13 |
95.532 |
|
H9 |
B4 |
H14 |
104.259 |
H10 |
B3 |
H11 |
95.532 |
|
H10 |
B3 |
H12 |
104.259 |
H11 |
B3 |
H12 |
119.262 |
|
H13 |
B4 |
H14 |
119.262 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability