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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
B1B95/STO-3G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
-0.8563 |
0.0000 |
-0.4732 |
|
0.0000 |
-0.8563 |
-0.4732 |
B2 |
0.8563 |
0.0000 |
-0.4732 |
|
0.0000 |
0.8563 |
-0.4732 |
B3 |
0.0000 |
1.4015 |
0.4069 |
|
1.4015 |
0.0000 |
0.4069 |
B4 |
0.0000 |
-1.4015 |
0.4069 |
|
-1.4015 |
0.0000 |
0.4069 |
H5 |
-1.3279 |
0.0000 |
-1.5309 |
|
0.0000 |
-1.3279 |
-1.5309 |
H6 |
1.3279 |
0.0000 |
-1.5309 |
|
0.0000 |
1.3279 |
-1.5309 |
H7 |
-1.3536 |
0.9212 |
0.2225 |
|
0.9212 |
-1.3536 |
0.2225 |
H8 |
-1.3536 |
-0.9212 |
0.2225 |
|
-0.9212 |
-1.3536 |
0.2225 |
H9 |
1.3536 |
-0.9212 |
0.2225 |
|
-0.9212 |
1.3536 |
0.2225 |
H10 |
1.3536 |
0.9212 |
0.2225 |
|
0.9212 |
1.3536 |
0.2225 |
H11 |
0.0000 |
1.3771 |
1.5734 |
|
1.3771 |
0.0000 |
1.5734 |
H12 |
0.0000 |
2.4196 |
-0.1560 |
|
2.4196 |
0.0000 |
-0.1560 |
H13 |
0.0000 |
-1.3771 |
1.5734 |
|
-1.3771 |
0.0000 |
1.5734 |
H14 |
0.0000 |
-2.4196 |
-0.1560 |
|
-2.4196 |
0.0000 |
-0.1560 |
Atom - Atom Distances (Å)
|
B1 |
B2 |
B3 |
B4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
B1 |
| 1.7127 |
1.8633 |
1.8633 |
1.1581 |
2.4269 |
1.2569 |
1.2569 |
2.4932 |
2.4932 |
2.6112 |
2.5862 |
2.6112 |
2.5862 |
B2 |
1.7127 |
| 1.8633 |
1.8633 |
2.4269 |
1.1581 |
2.4932 |
2.4932 |
1.2569 |
1.2569 |
2.6112 |
2.5862 |
2.6112 |
2.5862 |
B3 |
1.8633 |
1.8633 |
| 2.8030 |
2.7354 |
2.7354 |
1.4480 |
2.6946 |
2.6946 |
1.4480 |
1.1668 |
1.1633 |
3.0135 |
3.8624 |
B4 |
1.8633 |
1.8633 |
2.8030 |
| 2.7354 |
2.7354 |
2.6946 |
1.4480 |
1.4480 |
2.6946 |
3.0135 |
3.8624 |
1.1668 |
1.1633 |
H5 |
1.1581 |
2.4269 |
2.7354 |
2.7354 |
| 2.6559 |
1.9808 |
1.9808 |
3.3337 |
3.3337 |
3.6464 |
3.0836 |
3.6464 |
3.0836 |
H6 |
2.4269 |
1.1581 |
2.7354 |
2.7354 |
2.6559 |
| 3.3337 |
3.3337 |
1.9808 |
1.9808 |
3.6464 |
3.0836 |
3.6464 |
3.0836 |
H7 |
1.2569 |
2.4932 |
1.4480 |
2.6946 |
1.9808 |
3.3337 |
| 1.8424 |
3.2746 |
2.7071 |
1.9660 |
2.0544 |
2.9899 |
3.6244 |
H8 |
1.2569 |
2.4932 |
2.6946 |
1.4480 |
1.9808 |
3.3337 |
1.8424 |
| 2.7071 |
3.2746 |
2.9899 |
3.6244 |
1.9660 |
2.0544 |
H9 |
2.4932 |
1.2569 |
2.6946 |
1.4480 |
3.3337 |
1.9808 |
3.2746 |
2.7071 |
| 1.8424 |
2.9899 |
3.6244 |
1.9660 |
2.0544 |
H10 |
2.4932 |
1.2569 |
1.4480 |
2.6946 |
3.3337 |
1.9808 |
2.7071 |
3.2746 |
1.8424 |
| 1.9660 |
2.0544 |
2.9899 |
3.6244 |
H11 |
2.6112 |
2.6112 |
1.1668 |
3.0135 |
3.6464 |
3.6464 |
1.9660 |
2.9899 |
2.9899 |
1.9660 |
| 2.0193 |
2.7542 |
4.1720 |
H12 |
2.5862 |
2.5862 |
1.1633 |
3.8624 |
3.0836 |
3.0836 |
2.0544 |
3.6244 |
3.6244 |
2.0544 |
2.0193 |
| 4.1720 |
4.8392 |
H13 |
2.6112 |
2.6112 |
3.0135 |
1.1668 |
3.6464 |
3.6464 |
2.9899 |
1.9660 |
1.9660 |
2.9899 |
2.7542 |
4.1720 |
| 2.0193 |
H14 |
2.5862 |
2.5862 |
3.8624 |
1.1633 |
3.0836 |
3.0836 |
3.6244 |
2.0544 |
2.0544 |
3.6244 |
4.1720 |
4.8392 |
2.0193 |
|
Maximum atom distance is 4.8392Å
between atoms H12 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
B2 |
B3 |
62.641 |
|
B1 |
B2 |
B4 |
62.641 |
B1 |
B3 |
B2 |
54.718 |
|
B1 |
B4 |
B2 |
54.718 |
B2 |
B1 |
B3 |
62.641 |
|
B2 |
B1 |
B4 |
62.641 |
B3 |
B1 |
B4 |
97.554 |
|
B3 |
B2 |
B4 |
97.554 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
B2 |
H6 |
114.032 |
|
B1 |
B2 |
H9 |
113.303 |
B1 |
B2 |
H10 |
113.303 |
|
B1 |
B3 |
H7 |
42.336 |
B1 |
B3 |
H10 |
96.889 |
|
B1 |
B3 |
H11 |
117.159 |
B1 |
B3 |
H12 |
115.452 |
|
B1 |
B4 |
H8 |
42.336 |
B1 |
B4 |
H9 |
96.889 |
|
B1 |
B4 |
H13 |
117.159 |
B1 |
B4 |
H14 |
115.452 |
|
B1 |
H7 |
B3 |
86.778 |
B1 |
H8 |
B4 |
86.778 |
|
B2 |
B1 |
H5 |
114.032 |
B2 |
B1 |
H7 |
113.303 |
|
B2 |
B1 |
H8 |
113.303 |
B2 |
B3 |
H7 |
96.889 |
|
B2 |
B3 |
H10 |
42.336 |
B2 |
B3 |
H11 |
117.159 |
|
B2 |
B3 |
H12 |
115.452 |
B2 |
B4 |
H8 |
96.889 |
|
B2 |
B4 |
H9 |
42.336 |
B2 |
B4 |
H13 |
117.159 |
|
B2 |
B4 |
H14 |
115.452 |
B2 |
H9 |
B4 |
86.778 |
|
B2 |
H10 |
B3 |
86.778 |
B3 |
B1 |
H5 |
128.208 |
|
B3 |
B1 |
H7 |
50.886 |
B3 |
B1 |
H8 |
118.140 |
|
B3 |
B2 |
H6 |
128.208 |
B3 |
B2 |
H9 |
118.140 |
|
B3 |
B2 |
H10 |
50.886 |
B4 |
B1 |
H5 |
128.208 |
|
B4 |
B1 |
H7 |
118.140 |
B4 |
B1 |
H8 |
50.886 |
|
B4 |
B2 |
H6 |
128.208 |
B4 |
B2 |
H9 |
50.886 |
|
B4 |
B2 |
H10 |
118.140 |
H5 |
B1 |
H7 |
110.146 |
|
H5 |
B1 |
H8 |
110.146 |
H6 |
B2 |
H9 |
110.146 |
|
H6 |
B2 |
H10 |
110.146 |
H7 |
B1 |
H8 |
94.261 |
|
H7 |
B3 |
H10 |
138.376 |
H7 |
B3 |
H11 |
96.913 |
|
H7 |
B3 |
H12 |
103.220 |
H8 |
B4 |
H9 |
138.376 |
|
H8 |
B4 |
H13 |
96.913 |
H8 |
B4 |
H14 |
103.220 |
|
H9 |
B2 |
H10 |
94.261 |
H9 |
B4 |
H13 |
96.913 |
|
H9 |
B4 |
H14 |
103.220 |
H10 |
B3 |
H11 |
96.913 |
|
H10 |
B3 |
H12 |
103.220 |
H11 |
B3 |
H12 |
120.134 |
|
H13 |
B4 |
H14 |
120.134 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.