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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
PBEPBE/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| B1 |
-0.8598 |
0.0000 |
-0.4856 |
|
0.0000 |
-0.8598 |
-0.4856 |
| B2 |
0.8598 |
0.0000 |
-0.4856 |
|
0.0000 |
0.8598 |
-0.4856 |
| B3 |
0.0000 |
1.3820 |
0.4060 |
|
1.3820 |
0.0000 |
0.4060 |
| B4 |
0.0000 |
-1.3820 |
0.4060 |
|
-1.3820 |
0.0000 |
0.4060 |
| H5 |
-1.3711 |
0.0000 |
-1.5630 |
|
0.0000 |
-1.3711 |
-1.5630 |
| H6 |
1.3711 |
0.0000 |
-1.5630 |
|
0.0000 |
1.3711 |
-1.5630 |
| H7 |
-1.3440 |
0.9215 |
0.2522 |
|
0.9215 |
-1.3440 |
0.2522 |
| H8 |
-1.3440 |
-0.9215 |
0.2522 |
|
-0.9215 |
-1.3440 |
0.2522 |
| H9 |
1.3440 |
-0.9215 |
0.2522 |
|
-0.9215 |
1.3440 |
0.2522 |
| H10 |
1.3440 |
0.9215 |
0.2522 |
|
0.9215 |
1.3440 |
0.2522 |
| H11 |
0.0000 |
1.3379 |
1.6111 |
|
1.3379 |
0.0000 |
1.6111 |
| H12 |
0.0000 |
2.4435 |
-0.1545 |
|
2.4435 |
0.0000 |
-0.1545 |
| H13 |
0.0000 |
-1.3379 |
1.6111 |
|
-1.3379 |
0.0000 |
1.6111 |
| H14 |
0.0000 |
-2.4435 |
-0.1545 |
|
-2.4435 |
0.0000 |
-0.1545 |
Atom - Atom Distances (Å)
| |
B1 |
B2 |
B3 |
B4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| B1 |
| 1.7197 |
1.8558 |
1.8558 |
1.1926 |
2.4775 |
1.2758 |
1.2758 |
2.5000 |
2.5000 |
2.6316 |
2.6115 |
2.6316 |
2.6115 |
| B2 |
1.7197 |
| 1.8558 |
1.8558 |
2.4775 |
1.1926 |
2.5000 |
2.5000 |
1.2758 |
1.2758 |
2.6316 |
2.6115 |
2.6316 |
2.6115 |
| B3 |
1.8558 |
1.8558 |
| 2.7639 |
2.7689 |
2.7689 |
1.4290 |
2.6713 |
2.6713 |
1.4290 |
1.2059 |
1.2005 |
2.9749 |
3.8663 |
| B4 |
1.8558 |
1.8558 |
2.7639 |
| 2.7689 |
2.7689 |
2.6713 |
1.4290 |
1.4290 |
2.6713 |
2.9749 |
3.8663 |
1.2059 |
1.2005 |
| H5 |
1.1926 |
2.4775 |
2.7689 |
2.7689 |
| 2.7422 |
2.0358 |
2.0358 |
3.3935 |
3.3935 |
3.7074 |
3.1360 |
3.7074 |
3.1360 |
| H6 |
2.4775 |
1.1926 |
2.7689 |
2.7689 |
2.7422 |
| 3.3935 |
3.3935 |
2.0358 |
2.0358 |
3.7074 |
3.1360 |
3.7074 |
3.1360 |
| H7 |
1.2758 |
2.5000 |
1.4290 |
2.6713 |
2.0358 |
3.3935 |
| 1.8430 |
3.2591 |
2.6880 |
1.9561 |
2.0708 |
2.9594 |
3.6462 |
| H8 |
1.2758 |
2.5000 |
2.6713 |
1.4290 |
2.0358 |
3.3935 |
1.8430 |
| 2.6880 |
3.2591 |
2.9594 |
3.6462 |
1.9561 |
2.0708 |
| H9 |
2.5000 |
1.2758 |
2.6713 |
1.4290 |
3.3935 |
2.0358 |
3.2591 |
2.6880 |
| 1.8430 |
2.9594 |
3.6462 |
1.9561 |
2.0708 |
| H10 |
2.5000 |
1.2758 |
1.4290 |
2.6713 |
3.3935 |
2.0358 |
2.6880 |
3.2591 |
1.8430 |
| 1.9561 |
2.0708 |
2.9594 |
3.6462 |
| H11 |
2.6316 |
2.6316 |
1.2059 |
2.9749 |
3.7074 |
3.7074 |
1.9561 |
2.9594 |
2.9594 |
1.9561 |
| 2.0832 |
2.6759 |
4.1734 |
| H12 |
2.6115 |
2.6115 |
1.2005 |
3.8663 |
3.1360 |
3.1360 |
2.0708 |
3.6462 |
3.6462 |
2.0708 |
2.0832 |
| 4.1734 |
4.8871 |
| H13 |
2.6316 |
2.6316 |
2.9749 |
1.2059 |
3.7074 |
3.7074 |
2.9594 |
1.9561 |
1.9561 |
2.9594 |
2.6759 |
4.1734 |
| 2.0832 |
| H14 |
2.6115 |
2.6115 |
3.8663 |
1.2005 |
3.1360 |
3.1360 |
3.6462 |
2.0708 |
2.0708 |
3.6462 |
4.1734 |
4.8871 |
2.0832 |
|
Maximum atom distance is 4.8871Å
between atoms H12 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
B1 |
B2 |
B3 |
62.398 |
|
B1 |
B2 |
B4 |
62.398 |
|
B1 |
B3 |
B2 |
55.204 |
|
B1 |
B4 |
B2 |
55.204 |
|
B2 |
B1 |
B3 |
62.398 |
|
B2 |
B1 |
B4 |
62.398 |
|
B3 |
B1 |
B4 |
96.261 |
|
B3 |
B2 |
B4 |
96.261 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
B1 |
B2 |
H6 |
115.385 |
|
B1 |
B2 |
H9 |
112.301 |
|
B1 |
B2 |
H10 |
112.301 |
|
B1 |
B3 |
H7 |
43.327 |
|
B1 |
B3 |
H10 |
98.284 |
|
B1 |
B3 |
H11 |
116.931 |
|
B1 |
B3 |
H12 |
115.734 |
|
B1 |
B4 |
H8 |
43.327 |
|
B1 |
B4 |
H9 |
98.284 |
|
B1 |
B4 |
H13 |
116.931 |
|
B1 |
B4 |
H14 |
115.734 |
|
B1 |
H7 |
B3 |
86.451 |
|
B1 |
H8 |
B4 |
86.451 |
|
B2 |
B1 |
H5 |
115.385 |
|
B2 |
B1 |
H7 |
112.301 |
|
B2 |
B1 |
H8 |
112.301 |
|
B2 |
B3 |
H7 |
98.284 |
|
B2 |
B3 |
H10 |
43.327 |
|
B2 |
B3 |
H11 |
116.931 |
|
B2 |
B3 |
H12 |
115.734 |
|
B2 |
B4 |
H8 |
98.284 |
|
B2 |
B4 |
H9 |
43.327 |
|
B2 |
B4 |
H13 |
116.931 |
|
B2 |
B4 |
H14 |
115.734 |
|
B2 |
H9 |
B4 |
86.451 |
|
B2 |
H10 |
B3 |
86.451 |
|
B3 |
B1 |
H5 |
129.247 |
|
B3 |
B1 |
H7 |
50.222 |
|
B3 |
B1 |
H8 |
115.840 |
|
B3 |
B2 |
H6 |
129.247 |
|
B3 |
B2 |
H9 |
115.840 |
|
B3 |
B2 |
H10 |
50.222 |
|
B4 |
B1 |
H5 |
129.247 |
|
B4 |
B1 |
H7 |
115.840 |
|
B4 |
B1 |
H8 |
50.222 |
|
B4 |
B2 |
H6 |
129.247 |
|
B4 |
B2 |
H9 |
50.222 |
|
B4 |
B2 |
H10 |
115.840 |
|
H5 |
B1 |
H7 |
111.083 |
|
H5 |
B1 |
H8 |
111.083 |
|
H6 |
B2 |
H9 |
111.083 |
|
H6 |
B2 |
H10 |
111.083 |
|
H7 |
B1 |
H8 |
92.482 |
|
H7 |
B3 |
H10 |
140.277 |
|
H7 |
B3 |
H11 |
95.498 |
|
H7 |
B3 |
H12 |
103.574 |
|
H8 |
B4 |
H9 |
140.277 |
|
H8 |
B4 |
H13 |
95.498 |
|
H8 |
B4 |
H14 |
103.574 |
|
H9 |
B2 |
H10 |
92.482 |
|
H9 |
B4 |
H13 |
95.498 |
|
H9 |
B4 |
H14 |
103.574 |
|
H10 |
B3 |
H11 |
95.498 |
|
H10 |
B3 |
H12 |
103.574 |
|
H11 |
B3 |
H12 |
119.927 |
|
H13 |
B4 |
H14 |
119.927 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.