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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
HF/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| B1 |
-0.8719 |
0.0000 |
-0.4720 |
|
0.0000 |
-0.8719 |
-0.4720 |
| B2 |
0.8719 |
0.0000 |
-0.4720 |
|
0.0000 |
0.8719 |
-0.4720 |
| B3 |
0.0000 |
1.4393 |
0.4061 |
|
1.4393 |
0.0000 |
0.4061 |
| B4 |
0.0000 |
-1.4393 |
0.4061 |
|
-1.4393 |
0.0000 |
0.4061 |
| H5 |
-1.3791 |
0.0000 |
-1.5375 |
|
0.0000 |
-1.3791 |
-1.5375 |
| H6 |
1.3791 |
0.0000 |
-1.5375 |
|
0.0000 |
1.3791 |
-1.5375 |
| H7 |
-1.3229 |
0.9246 |
0.2429 |
|
0.9246 |
-1.3229 |
0.2429 |
| H8 |
-1.3229 |
-0.9246 |
0.2429 |
|
-0.9246 |
-1.3229 |
0.2429 |
| H9 |
1.3229 |
-0.9246 |
0.2429 |
|
-0.9246 |
1.3229 |
0.2429 |
| H10 |
1.3229 |
0.9246 |
0.2429 |
|
0.9246 |
1.3229 |
0.2429 |
| H11 |
0.0000 |
1.4652 |
1.5938 |
|
1.4652 |
0.0000 |
1.5938 |
| H12 |
0.0000 |
2.4491 |
-0.2128 |
|
2.4491 |
0.0000 |
-0.2128 |
| H13 |
0.0000 |
-1.4652 |
1.5938 |
|
-1.4652 |
0.0000 |
1.5938 |
| H14 |
0.0000 |
-2.4491 |
-0.2128 |
|
-2.4491 |
0.0000 |
-0.2128 |
Atom - Atom Distances (Å)
| |
B1 |
B2 |
B3 |
B4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| B1 |
| 1.7439 |
1.8981 |
1.8981 |
1.1801 |
2.4905 |
1.2527 |
1.2527 |
2.4866 |
2.4866 |
2.6785 |
2.6126 |
2.6785 |
2.6126 |
| B2 |
1.7439 |
| 1.8981 |
1.8981 |
2.4905 |
1.1801 |
2.4866 |
2.4866 |
1.2527 |
1.2527 |
2.6785 |
2.6126 |
2.6785 |
2.6126 |
| B3 |
1.8981 |
1.8981 |
| 2.8786 |
2.7840 |
2.7840 |
1.4288 |
2.7138 |
2.7138 |
1.4288 |
1.1880 |
1.1843 |
3.1380 |
3.9373 |
| B4 |
1.8981 |
1.8981 |
2.8786 |
| 2.7840 |
2.7840 |
2.7138 |
1.4288 |
1.4288 |
2.7138 |
3.1380 |
3.9373 |
1.1880 |
1.1843 |
| H5 |
1.1801 |
2.4905 |
2.7840 |
2.7840 |
| 2.7581 |
2.0069 |
2.0069 |
3.3653 |
3.3653 |
3.7221 |
3.1072 |
3.7221 |
3.1072 |
| H6 |
2.4905 |
1.1801 |
2.7840 |
2.7840 |
2.7581 |
| 3.3653 |
3.3653 |
2.0069 |
2.0069 |
3.7221 |
3.1072 |
3.7221 |
3.1072 |
| H7 |
1.2527 |
2.4866 |
1.4288 |
2.7138 |
2.0069 |
3.3653 |
| 1.8493 |
3.2280 |
2.6457 |
1.9665 |
2.0692 |
3.0474 |
3.6523 |
| H8 |
1.2527 |
2.4866 |
2.7138 |
1.4288 |
2.0069 |
3.3653 |
1.8493 |
| 2.6457 |
3.2280 |
3.0474 |
3.6523 |
1.9665 |
2.0692 |
| H9 |
2.4866 |
1.2527 |
2.7138 |
1.4288 |
3.3653 |
2.0069 |
3.2280 |
2.6457 |
| 1.8493 |
3.0474 |
3.6523 |
1.9665 |
2.0692 |
| H10 |
2.4866 |
1.2527 |
1.4288 |
2.7138 |
3.3653 |
2.0069 |
2.6457 |
3.2280 |
1.8493 |
| 1.9665 |
2.0692 |
3.0474 |
3.6523 |
| H11 |
2.6785 |
2.6785 |
1.1880 |
3.1380 |
3.7221 |
3.7221 |
1.9665 |
3.0474 |
3.0474 |
1.9665 |
| 2.0571 |
2.9305 |
4.3111 |
| H12 |
2.6126 |
2.6126 |
1.1843 |
3.9373 |
3.1072 |
3.1072 |
2.0692 |
3.6523 |
3.6523 |
2.0692 |
2.0571 |
| 4.3111 |
4.8982 |
| H13 |
2.6785 |
2.6785 |
3.1380 |
1.1880 |
3.7221 |
3.7221 |
3.0474 |
1.9665 |
1.9665 |
3.0474 |
2.9305 |
4.3111 |
| 2.0571 |
| H14 |
2.6126 |
2.6126 |
3.9373 |
1.1843 |
3.1072 |
3.1072 |
3.6523 |
2.0692 |
2.0692 |
3.6523 |
4.3111 |
4.8982 |
2.0571 |
|
Maximum atom distance is 4.8982Å
between atoms H12 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
B1 |
B2 |
B3 |
62.653 |
|
B1 |
B2 |
B4 |
62.653 |
|
B1 |
B3 |
B2 |
54.693 |
|
B1 |
B4 |
B2 |
54.693 |
|
B2 |
B1 |
B3 |
62.653 |
|
B2 |
B1 |
B4 |
62.653 |
|
B3 |
B1 |
B4 |
98.626 |
|
B3 |
B2 |
B4 |
98.626 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
B1 |
B2 |
H6 |
115.452 |
|
B1 |
B2 |
H9 |
111.098 |
|
B1 |
B2 |
H10 |
111.098 |
|
B1 |
B3 |
H7 |
41.297 |
|
B1 |
B3 |
H10 |
95.700 |
|
B1 |
B3 |
H11 |
118.622 |
|
B1 |
B3 |
H12 |
113.878 |
|
B1 |
B4 |
H8 |
41.297 |
|
B1 |
B4 |
H9 |
95.700 |
|
B1 |
B4 |
H13 |
118.622 |
|
B1 |
B4 |
H14 |
113.878 |
|
B1 |
H7 |
B3 |
89.874 |
|
B1 |
H8 |
B4 |
89.874 |
|
B2 |
B1 |
H5 |
115.452 |
|
B2 |
B1 |
H7 |
111.098 |
|
B2 |
B1 |
H8 |
111.098 |
|
B2 |
B3 |
H7 |
95.700 |
|
B2 |
B3 |
H10 |
41.297 |
|
B2 |
B3 |
H11 |
118.622 |
|
B2 |
B3 |
H12 |
113.878 |
|
B2 |
B4 |
H8 |
95.700 |
|
B2 |
B4 |
H9 |
41.297 |
|
B2 |
B4 |
H13 |
118.622 |
|
B2 |
B4 |
H14 |
113.878 |
|
B2 |
H9 |
B4 |
89.874 |
|
B2 |
H10 |
B3 |
89.874 |
|
B3 |
B1 |
H5 |
127.960 |
|
B3 |
B1 |
H7 |
48.829 |
|
B3 |
B1 |
H8 |
117.457 |
|
B3 |
B2 |
H6 |
127.960 |
|
B3 |
B2 |
H9 |
117.457 |
|
B3 |
B2 |
H10 |
48.829 |
|
B4 |
B1 |
H5 |
127.960 |
|
B4 |
B1 |
H7 |
117.457 |
|
B4 |
B1 |
H8 |
48.829 |
|
B4 |
B2 |
H6 |
127.960 |
|
B4 |
B2 |
H9 |
48.829 |
|
B4 |
B2 |
H10 |
117.457 |
|
H5 |
B1 |
H7 |
111.134 |
|
H5 |
B1 |
H8 |
111.134 |
|
H6 |
B2 |
H9 |
111.134 |
|
H6 |
B2 |
H10 |
111.134 |
|
H7 |
B1 |
H8 |
95.142 |
|
H7 |
B3 |
H10 |
135.593 |
|
H7 |
B3 |
H11 |
97.011 |
|
H7 |
B3 |
H12 |
104.325 |
|
H8 |
B4 |
H9 |
135.593 |
|
H8 |
B4 |
H13 |
97.011 |
|
H8 |
B4 |
H14 |
104.325 |
|
H9 |
B2 |
H10 |
95.142 |
|
H9 |
B4 |
H13 |
97.011 |
|
H9 |
B4 |
H14 |
104.325 |
|
H10 |
B3 |
H11 |
97.011 |
|
H10 |
B3 |
H12 |
104.325 |
|
H11 |
B3 |
H12 |
120.253 |
|
H13 |
B4 |
H14 |
120.253 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.