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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
CCSD/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| B1 |
-0.8604 |
0.0000 |
-0.4619 |
|
0.0000 |
-0.8604 |
-0.4619 |
| B2 |
0.8604 |
0.0000 |
-0.4619 |
|
0.0000 |
0.8604 |
-0.4619 |
| B3 |
0.0000 |
1.3985 |
0.3908 |
|
1.3985 |
0.0000 |
0.3908 |
| B4 |
0.0000 |
-1.3985 |
0.3908 |
|
-1.3985 |
0.0000 |
0.3908 |
| H5 |
-1.3665 |
0.0000 |
-1.5383 |
|
0.0000 |
-1.3665 |
-1.5383 |
| H6 |
1.3665 |
0.0000 |
-1.5383 |
|
0.0000 |
1.3665 |
-1.5383 |
| H7 |
-1.3227 |
0.9167 |
0.2591 |
|
0.9167 |
-1.3227 |
0.2591 |
| H8 |
-1.3227 |
-0.9167 |
0.2591 |
|
-0.9167 |
-1.3227 |
0.2591 |
| H9 |
1.3227 |
-0.9167 |
0.2591 |
|
-0.9167 |
1.3227 |
0.2591 |
| H10 |
1.3227 |
0.9167 |
0.2591 |
|
0.9167 |
1.3227 |
0.2591 |
| H11 |
0.0000 |
1.4317 |
1.5896 |
|
1.4317 |
0.0000 |
1.5896 |
| H12 |
0.0000 |
2.4290 |
-0.2139 |
|
2.4290 |
0.0000 |
-0.2139 |
| H13 |
0.0000 |
-1.4317 |
1.5896 |
|
-1.4317 |
0.0000 |
1.5896 |
| H14 |
0.0000 |
-2.4290 |
-0.2139 |
|
-2.4290 |
0.0000 |
-0.2139 |
Atom - Atom Distances (Å)
| |
B1 |
B2 |
B3 |
B4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| B1 |
| 1.7208 |
1.8502 |
1.8502 |
1.1894 |
2.4734 |
1.2546 |
1.2546 |
2.4752 |
2.4752 |
2.6456 |
2.5888 |
2.6456 |
2.5888 |
| B2 |
1.7208 |
| 1.8502 |
1.8502 |
2.4734 |
1.1894 |
2.4752 |
2.4752 |
1.2546 |
1.2546 |
2.6456 |
2.5888 |
2.6456 |
2.5888 |
| B3 |
1.8502 |
1.8502 |
| 2.7971 |
2.7468 |
2.7468 |
1.4139 |
2.6697 |
2.6697 |
1.4139 |
1.1993 |
1.1948 |
3.0737 |
3.8750 |
| B4 |
1.8502 |
1.8502 |
2.7971 |
| 2.7468 |
2.7468 |
2.6697 |
1.4139 |
1.4139 |
2.6697 |
3.0737 |
3.8750 |
1.1993 |
1.1948 |
| H5 |
1.1894 |
2.4734 |
2.7468 |
2.7468 |
| 2.7330 |
2.0182 |
2.0182 |
3.3620 |
3.3620 |
3.7015 |
3.0857 |
3.7015 |
3.0857 |
| H6 |
2.4734 |
1.1894 |
2.7468 |
2.7468 |
2.7330 |
| 3.3620 |
3.3620 |
2.0182 |
2.0182 |
3.7015 |
3.0857 |
3.7015 |
3.0857 |
| H7 |
1.2546 |
2.4752 |
1.4139 |
2.6697 |
2.0182 |
3.3620 |
| 1.8334 |
3.2187 |
2.6455 |
1.9455 |
2.0641 |
3.0058 |
3.6287 |
| H8 |
1.2546 |
2.4752 |
2.6697 |
1.4139 |
2.0182 |
3.3620 |
1.8334 |
| 2.6455 |
3.2187 |
3.0058 |
3.6287 |
1.9455 |
2.0641 |
| H9 |
2.4752 |
1.2546 |
2.6697 |
1.4139 |
3.3620 |
2.0182 |
3.2187 |
2.6455 |
| 1.8334 |
3.0058 |
3.6287 |
1.9455 |
2.0641 |
| H10 |
2.4752 |
1.2546 |
1.4139 |
2.6697 |
3.3620 |
2.0182 |
2.6455 |
3.2187 |
1.8334 |
| 1.9455 |
2.0641 |
3.0058 |
3.6287 |
| H11 |
2.6456 |
2.6456 |
1.1993 |
3.0737 |
3.7015 |
3.7015 |
1.9455 |
3.0058 |
3.0058 |
1.9455 |
| 2.0609 |
2.8634 |
4.2612 |
| H12 |
2.5888 |
2.5888 |
1.1948 |
3.8750 |
3.0857 |
3.0857 |
2.0641 |
3.6287 |
3.6287 |
2.0641 |
2.0609 |
| 4.2612 |
4.8580 |
| H13 |
2.6456 |
2.6456 |
3.0737 |
1.1993 |
3.7015 |
3.7015 |
3.0058 |
1.9455 |
1.9455 |
3.0058 |
2.8634 |
4.2612 |
| 2.0609 |
| H14 |
2.5888 |
2.5888 |
3.8750 |
1.1948 |
3.0857 |
3.0857 |
3.6287 |
2.0641 |
2.0641 |
3.6287 |
4.2612 |
4.8580 |
2.0609 |
|
Maximum atom distance is 4.8580Å
between atoms H12 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
B1 |
B2 |
B3 |
62.289 |
|
B1 |
B2 |
B4 |
62.289 |
|
B1 |
B3 |
B2 |
55.423 |
|
B1 |
B4 |
B2 |
55.423 |
|
B2 |
B1 |
B3 |
62.289 |
|
B2 |
B1 |
B4 |
62.289 |
|
B3 |
B1 |
B4 |
98.203 |
|
B3 |
B2 |
B4 |
98.203 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
B1 |
B2 |
H6 |
115.182 |
|
B1 |
B2 |
H9 |
111.624 |
|
B1 |
B2 |
H10 |
111.624 |
|
B1 |
B3 |
H7 |
42.648 |
|
B1 |
B3 |
H10 |
97.732 |
|
B1 |
B3 |
H11 |
118.791 |
|
B1 |
B3 |
H12 |
114.750 |
|
B1 |
B4 |
H8 |
42.648 |
|
B1 |
B4 |
H9 |
97.732 |
|
B1 |
B4 |
H13 |
118.791 |
|
B1 |
B4 |
H14 |
114.750 |
|
B1 |
H7 |
B3 |
87.578 |
|
B1 |
H8 |
B4 |
87.578 |
|
B2 |
B1 |
H5 |
115.182 |
|
B2 |
B1 |
H7 |
111.624 |
|
B2 |
B1 |
H8 |
111.624 |
|
B2 |
B3 |
H7 |
97.732 |
|
B2 |
B3 |
H10 |
42.648 |
|
B2 |
B3 |
H11 |
118.791 |
|
B2 |
B3 |
H12 |
114.750 |
|
B2 |
B4 |
H8 |
97.732 |
|
B2 |
B4 |
H9 |
42.648 |
|
B2 |
B4 |
H13 |
118.791 |
|
B2 |
B4 |
H14 |
114.750 |
|
B2 |
H9 |
B4 |
87.578 |
|
B2 |
H10 |
B3 |
87.578 |
|
B3 |
B1 |
H5 |
127.948 |
|
B3 |
B1 |
H7 |
49.774 |
|
B3 |
B1 |
H8 |
117.308 |
|
B3 |
B2 |
H6 |
127.948 |
|
B3 |
B2 |
H9 |
117.308 |
|
B3 |
B2 |
H10 |
49.774 |
|
B4 |
B1 |
H5 |
127.948 |
|
B4 |
B1 |
H7 |
117.308 |
|
B4 |
B1 |
H8 |
49.774 |
|
B4 |
B2 |
H6 |
127.948 |
|
B4 |
B2 |
H9 |
49.774 |
|
B4 |
B2 |
H10 |
117.308 |
|
H5 |
B1 |
H7 |
111.303 |
|
H5 |
B1 |
H8 |
111.303 |
|
H6 |
B2 |
H9 |
111.303 |
|
H6 |
B2 |
H10 |
111.303 |
|
H7 |
B1 |
H8 |
93.885 |
|
H7 |
B3 |
H10 |
138.626 |
|
H7 |
B3 |
H11 |
95.884 |
|
H7 |
B3 |
H12 |
104.286 |
|
H8 |
B4 |
H9 |
138.626 |
|
H8 |
B4 |
H13 |
95.884 |
|
H8 |
B4 |
H14 |
104.286 |
|
H9 |
B2 |
H10 |
93.885 |
|
H9 |
B4 |
H13 |
95.884 |
|
H9 |
B4 |
H14 |
104.286 |
|
H10 |
B3 |
H11 |
95.884 |
|
H10 |
B3 |
H12 |
104.286 |
|
H11 |
B3 |
H12 |
118.821 |
|
H13 |
B4 |
H14 |
118.821 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.