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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 Li2O (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
HSEh1PBE/6-31G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
-0.8575 |
0.0000 |
-0.4625 |
|
0.0000 |
-0.8575 |
-0.4625 |
B2 |
0.8575 |
0.0000 |
-0.4625 |
|
0.0000 |
0.8575 |
-0.4625 |
B3 |
0.0000 |
1.3910 |
0.3850 |
|
1.3910 |
0.0000 |
0.3850 |
B4 |
0.0000 |
-1.3910 |
0.3850 |
|
-1.3910 |
0.0000 |
0.3850 |
H5 |
-1.3729 |
0.0000 |
-1.5313 |
|
0.0000 |
-1.3729 |
-1.5313 |
H6 |
1.3729 |
0.0000 |
-1.5313 |
|
0.0000 |
1.3729 |
-1.5313 |
H7 |
-1.3228 |
0.9130 |
0.2731 |
|
0.9130 |
-1.3228 |
0.2731 |
H8 |
-1.3228 |
-0.9130 |
0.2731 |
|
-0.9130 |
-1.3228 |
0.2731 |
H9 |
1.3228 |
-0.9130 |
0.2731 |
|
-0.9130 |
1.3228 |
0.2731 |
H10 |
1.3228 |
0.9130 |
0.2731 |
|
0.9130 |
1.3228 |
0.2731 |
H11 |
0.0000 |
1.4226 |
1.5838 |
|
1.4226 |
0.0000 |
1.5838 |
H12 |
0.0000 |
2.4243 |
-0.2116 |
|
2.4243 |
0.0000 |
-0.2116 |
H13 |
0.0000 |
-1.4226 |
1.5838 |
|
-1.4226 |
0.0000 |
1.5838 |
H14 |
0.0000 |
-2.4243 |
-0.2116 |
|
-2.4243 |
0.0000 |
-0.2116 |
Atom - Atom Distances (Å)
|
B1 |
B2 |
B3 |
B4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
B1 |
| 1.7151 |
1.8408 |
1.8408 |
1.1866 |
2.4733 |
1.2613 |
1.2613 |
2.4755 |
2.4755 |
2.6356 |
2.5837 |
2.6356 |
2.5837 |
B2 |
1.7151 |
| 1.8408 |
1.8408 |
2.4733 |
1.1866 |
2.4755 |
2.4755 |
1.2613 |
1.2613 |
2.6356 |
2.5837 |
2.6356 |
2.5837 |
B3 |
1.8408 |
1.8408 |
| 2.7819 |
2.7371 |
2.7371 |
1.4109 |
2.6590 |
2.6590 |
1.4109 |
1.1992 |
1.1932 |
3.0583 |
3.8616 |
B4 |
1.8408 |
1.8408 |
2.7819 |
| 2.7371 |
2.7371 |
2.6590 |
1.4109 |
1.4109 |
2.6590 |
3.0583 |
3.8616 |
1.1992 |
1.1932 |
H5 |
1.1866 |
2.4733 |
2.7371 |
2.7371 |
| 2.7457 |
2.0228 |
2.0228 |
3.3698 |
3.3698 |
3.6895 |
3.0828 |
3.6895 |
3.0828 |
H6 |
2.4733 |
1.1866 |
2.7371 |
2.7371 |
2.7457 |
| 3.3698 |
3.3698 |
2.0228 |
2.0228 |
3.6895 |
3.0828 |
3.6895 |
3.0828 |
H7 |
1.2613 |
2.4755 |
1.4109 |
2.6590 |
2.0228 |
3.3698 |
| 1.8259 |
3.2145 |
2.6455 |
1.9307 |
2.0661 |
2.9871 |
3.6224 |
H8 |
1.2613 |
2.4755 |
2.6590 |
1.4109 |
2.0228 |
3.3698 |
1.8259 |
| 2.6455 |
3.2145 |
2.9871 |
3.6224 |
1.9307 |
2.0661 |
H9 |
2.4755 |
1.2613 |
2.6590 |
1.4109 |
3.3698 |
2.0228 |
3.2145 |
2.6455 |
| 1.8259 |
2.9871 |
3.6224 |
1.9307 |
2.0661 |
H10 |
2.4755 |
1.2613 |
1.4109 |
2.6590 |
3.3698 |
2.0228 |
2.6455 |
3.2145 |
1.8259 |
| 1.9307 |
2.0661 |
2.9871 |
3.6224 |
H11 |
2.6356 |
2.6356 |
1.1992 |
3.0583 |
3.6895 |
3.6895 |
1.9307 |
2.9871 |
2.9871 |
1.9307 |
| 2.0559 |
2.8452 |
4.2453 |
H12 |
2.5837 |
2.5837 |
1.1932 |
3.8616 |
3.0828 |
3.0828 |
2.0661 |
3.6224 |
3.6224 |
2.0661 |
2.0559 |
| 4.2453 |
4.8486 |
H13 |
2.6356 |
2.6356 |
3.0583 |
1.1992 |
3.6895 |
3.6895 |
2.9871 |
1.9307 |
1.9307 |
2.9871 |
2.8452 |
4.2453 |
| 2.0559 |
H14 |
2.5837 |
2.5837 |
3.8616 |
1.1932 |
3.0828 |
3.0828 |
3.6224 |
2.0661 |
2.0661 |
3.6224 |
4.2453 |
4.8486 |
2.0559 |
|
Maximum atom distance is 4.8486Å
between atoms H12 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
B2 |
B3 |
62.234 |
|
B1 |
B2 |
B4 |
62.234 |
B1 |
B3 |
B2 |
55.532 |
|
B1 |
B4 |
B2 |
55.532 |
B2 |
B1 |
B3 |
62.234 |
|
B2 |
B1 |
B4 |
62.234 |
B3 |
B1 |
B4 |
98.163 |
|
B3 |
B2 |
B4 |
98.163 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
B2 |
H6 |
115.741 |
|
B1 |
B2 |
H9 |
111.644 |
B1 |
B2 |
H10 |
111.644 |
|
B1 |
B3 |
H7 |
43.174 |
B1 |
B3 |
H10 |
98.292 |
|
B1 |
B3 |
H11 |
118.697 |
B1 |
B3 |
H12 |
115.100 |
|
B1 |
B4 |
H8 |
43.174 |
B1 |
B4 |
H9 |
98.292 |
|
B1 |
B4 |
H13 |
118.697 |
B1 |
B4 |
H14 |
115.100 |
|
B1 |
H7 |
B3 |
86.887 |
B1 |
H8 |
B4 |
86.887 |
|
B2 |
B1 |
H5 |
115.741 |
B2 |
B1 |
H7 |
111.644 |
|
B2 |
B1 |
H8 |
111.644 |
B2 |
B3 |
H7 |
98.292 |
|
B2 |
B3 |
H10 |
43.174 |
B2 |
B3 |
H11 |
118.697 |
|
B2 |
B3 |
H12 |
115.100 |
B2 |
B4 |
H8 |
98.292 |
|
B2 |
B4 |
H9 |
43.174 |
B2 |
B4 |
H13 |
118.697 |
|
B2 |
B4 |
H14 |
115.100 |
B2 |
H9 |
B4 |
86.887 |
|
B2 |
H10 |
B3 |
86.887 |
B3 |
B1 |
H5 |
128.101 |
|
B3 |
B1 |
H7 |
49.939 |
B3 |
B1 |
H8 |
116.761 |
|
B3 |
B2 |
H6 |
128.101 |
B3 |
B2 |
H9 |
116.761 |
|
B3 |
B2 |
H10 |
49.939 |
B4 |
B1 |
H5 |
128.101 |
|
B4 |
B1 |
H7 |
116.761 |
B4 |
B1 |
H8 |
49.939 |
|
B4 |
B2 |
H6 |
128.101 |
B4 |
B2 |
H9 |
49.939 |
|
B4 |
B2 |
H10 |
116.761 |
H5 |
B1 |
H7 |
111.414 |
|
H5 |
B1 |
H8 |
111.414 |
H6 |
B2 |
H9 |
111.414 |
|
H6 |
B2 |
H10 |
111.414 |
H7 |
B1 |
H8 |
92.738 |
|
H7 |
B3 |
H10 |
139.275 |
H7 |
B3 |
H11 |
95.063 |
|
H7 |
B3 |
H12 |
104.699 |
H8 |
B4 |
H9 |
139.275 |
|
H8 |
B4 |
H13 |
95.063 |
H8 |
B4 |
H14 |
104.699 |
|
H9 |
B2 |
H10 |
92.738 |
H9 |
B4 |
H13 |
95.063 |
|
H9 |
B4 |
H14 |
104.699 |
H10 |
B3 |
H11 |
95.063 |
|
H10 |
B3 |
H12 |
104.699 |
H11 |
B3 |
H12 |
118.488 |
|
H13 |
B4 |
H14 |
118.488 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.