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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for B4H10 (Tetraborane(10))
1A1 C2V
1910171554
InChI=1S/B4H10/c5-1-3(5)2(7-3)4(1,3,6-1)8-2/h3-4H,1-2H2 INChIKey=WEYOKDYZYYMRSQ-UHFFFAOYSA-N
B3PW91/6-31G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
-0.8593 |
0.0000 |
-0.4636 |
|
0.0000 |
-0.8593 |
-0.4636 |
B2 |
0.8593 |
0.0000 |
-0.4636 |
|
0.0000 |
0.8593 |
-0.4636 |
B3 |
0.0000 |
1.3957 |
0.3890 |
|
1.3957 |
0.0000 |
0.3890 |
B4 |
0.0000 |
-1.3957 |
0.3890 |
|
-1.3957 |
0.0000 |
0.3890 |
H5 |
-1.3725 |
0.0000 |
-1.5353 |
|
0.0000 |
-1.3725 |
-1.5353 |
H6 |
1.3725 |
0.0000 |
-1.5353 |
|
0.0000 |
1.3725 |
-1.5353 |
H7 |
-1.3262 |
0.9179 |
0.2642 |
|
0.9179 |
-1.3262 |
0.2642 |
H8 |
-1.3262 |
-0.9179 |
0.2642 |
|
-0.9179 |
-1.3262 |
0.2642 |
H9 |
1.3262 |
-0.9179 |
0.2642 |
|
-0.9179 |
1.3262 |
0.2642 |
H10 |
1.3262 |
0.9179 |
0.2642 |
|
0.9179 |
1.3262 |
0.2642 |
H11 |
0.0000 |
1.4240 |
1.5880 |
|
1.4240 |
0.0000 |
1.5880 |
H12 |
0.0000 |
2.4296 |
-0.2082 |
|
2.4296 |
0.0000 |
-0.2082 |
H13 |
0.0000 |
-1.4240 |
1.5880 |
|
-1.4240 |
0.0000 |
1.5880 |
H14 |
0.0000 |
-2.4296 |
-0.2082 |
|
-2.4296 |
0.0000 |
-0.2082 |
Atom - Atom Distances (Å)
|
B1 |
B2 |
B3 |
B4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
B1 |
| 1.7186 |
1.8475 |
1.8475 |
1.1882 |
2.4757 |
1.2610 |
1.2610 |
2.4796 |
2.4796 |
2.6411 |
2.5897 |
2.6411 |
2.5897 |
B2 |
1.7186 |
| 1.8475 |
1.8475 |
2.4757 |
1.1882 |
2.4796 |
2.4796 |
1.2610 |
1.2610 |
2.6411 |
2.5897 |
2.6411 |
2.5897 |
B3 |
1.8475 |
1.8475 |
| 2.7914 |
2.7449 |
2.7449 |
1.4152 |
2.6696 |
2.6696 |
1.4152 |
1.1993 |
1.1940 |
3.0640 |
3.8716 |
B4 |
1.8475 |
1.8475 |
2.7914 |
| 2.7449 |
2.7449 |
2.6696 |
1.4152 |
1.4152 |
2.6696 |
3.0640 |
3.8716 |
1.1993 |
1.1940 |
H5 |
1.1882 |
2.4757 |
2.7449 |
2.7449 |
| 2.7449 |
2.0205 |
2.0205 |
3.3709 |
3.3709 |
3.6968 |
3.0900 |
3.6968 |
3.0900 |
H6 |
2.4757 |
1.1882 |
2.7449 |
2.7449 |
2.7449 |
| 3.3709 |
3.3709 |
2.0205 |
2.0205 |
3.6968 |
3.0900 |
3.6968 |
3.0900 |
H7 |
1.2610 |
2.4796 |
1.4152 |
2.6696 |
2.0205 |
3.3709 |
| 1.8358 |
3.2257 |
2.6524 |
1.9410 |
2.0657 |
2.9993 |
3.6315 |
H8 |
1.2610 |
2.4796 |
2.6696 |
1.4152 |
2.0205 |
3.3709 |
1.8358 |
| 2.6524 |
3.2257 |
2.9993 |
3.6315 |
1.9410 |
2.0657 |
H9 |
2.4796 |
1.2610 |
2.6696 |
1.4152 |
3.3709 |
2.0205 |
3.2257 |
2.6524 |
| 1.8358 |
2.9993 |
3.6315 |
1.9410 |
2.0657 |
H10 |
2.4796 |
1.2610 |
1.4152 |
2.6696 |
3.3709 |
2.0205 |
2.6524 |
3.2257 |
1.8358 |
| 1.9410 |
2.0657 |
2.9993 |
3.6315 |
H11 |
2.6411 |
2.6411 |
1.1993 |
3.0640 |
3.6968 |
3.6968 |
1.9410 |
2.9993 |
2.9993 |
1.9410 |
| 2.0585 |
2.8480 |
4.2516 |
H12 |
2.5897 |
2.5897 |
1.1940 |
3.8716 |
3.0900 |
3.0900 |
2.0657 |
3.6315 |
3.6315 |
2.0657 |
2.0585 |
| 4.2516 |
4.8592 |
H13 |
2.6411 |
2.6411 |
3.0640 |
1.1993 |
3.6968 |
3.6968 |
2.9993 |
1.9410 |
1.9410 |
2.9993 |
2.8480 |
4.2516 |
| 2.0585 |
H14 |
2.5897 |
2.5897 |
3.8716 |
1.1940 |
3.0900 |
3.0900 |
3.6315 |
2.0657 |
2.0657 |
3.6315 |
4.2516 |
4.8592 |
2.0585 |
|
Maximum atom distance is 4.8592Å
between atoms H12 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
B2 |
B3 |
62.282 |
|
B1 |
B2 |
B4 |
62.282 |
B1 |
B3 |
B2 |
55.435 |
|
B1 |
B4 |
B2 |
55.435 |
B2 |
B1 |
B3 |
62.282 |
|
B2 |
B1 |
B4 |
62.282 |
B3 |
B1 |
B4 |
98.129 |
|
B3 |
B2 |
B4 |
98.129 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
B2 |
H6 |
115.587 |
|
B1 |
B2 |
H9 |
111.731 |
B1 |
B2 |
H10 |
111.731 |
|
B1 |
B3 |
H7 |
42.975 |
B1 |
B3 |
H10 |
98.053 |
|
B1 |
B3 |
H11 |
118.632 |
B1 |
B3 |
H12 |
115.046 |
|
B1 |
B4 |
H8 |
42.975 |
B1 |
B4 |
H9 |
98.053 |
|
B1 |
B4 |
H13 |
118.632 |
B1 |
B4 |
H14 |
115.046 |
|
B1 |
H7 |
B3 |
87.117 |
B1 |
H8 |
B4 |
87.117 |
|
B2 |
B1 |
H5 |
115.587 |
B2 |
B1 |
H7 |
111.731 |
|
B2 |
B1 |
H8 |
111.731 |
B2 |
B3 |
H7 |
98.053 |
|
B2 |
B3 |
H10 |
42.975 |
B2 |
B3 |
H11 |
118.632 |
|
B2 |
B3 |
H12 |
115.046 |
B2 |
B4 |
H8 |
98.053 |
|
B2 |
B4 |
H9 |
42.975 |
B2 |
B4 |
H13 |
118.632 |
|
B2 |
B4 |
H14 |
115.046 |
B2 |
H9 |
B4 |
87.117 |
|
B2 |
H10 |
B3 |
87.117 |
B3 |
B1 |
H5 |
128.105 |
|
B3 |
B1 |
H7 |
49.908 |
B3 |
B1 |
H8 |
117.114 |
|
B3 |
B2 |
H6 |
128.105 |
B3 |
B2 |
H9 |
117.114 |
|
B3 |
B2 |
H10 |
49.908 |
B4 |
B1 |
H5 |
128.105 |
|
B4 |
B1 |
H7 |
117.114 |
B4 |
B1 |
H8 |
49.908 |
|
B4 |
B2 |
H6 |
128.105 |
B4 |
B2 |
H9 |
49.908 |
|
B4 |
B2 |
H10 |
117.114 |
H5 |
B1 |
H7 |
111.139 |
|
H5 |
B1 |
H8 |
111.139 |
H6 |
B2 |
H9 |
111.139 |
|
H6 |
B2 |
H10 |
111.139 |
H7 |
B1 |
H8 |
93.421 |
|
H7 |
B3 |
H10 |
139.151 |
H7 |
B3 |
H11 |
95.518 |
|
H7 |
B3 |
H12 |
104.374 |
H8 |
B4 |
H9 |
139.151 |
|
H8 |
B4 |
H13 |
95.518 |
H8 |
B4 |
H14 |
104.374 |
|
H9 |
B2 |
H10 |
93.421 |
H9 |
B4 |
H13 |
95.518 |
|
H9 |
B4 |
H14 |
104.374 |
H10 |
B3 |
H11 |
95.518 |
|
H10 |
B3 |
H12 |
104.374 |
H11 |
B3 |
H12 |
118.659 |
|
H13 |
B4 |
H14 |
118.659 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.