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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 B3N3H6 (borazine)
1A1' D3H
1910171554
InChI=1S/B3H6N3/c1-4-2-6-3-5-1/h1-6H INChIKey=BGECDVWSWDRFSP-UHFFFAOYSA-N
LSDA/STO-3G
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.3992 |
0.0000 |
|
1.3992 |
0.0000 |
0.0000 |
| N2 |
1.2117 |
-0.6996 |
0.0000 |
|
-0.6996 |
1.2117 |
0.0000 |
| N3 |
-1.2117 |
-0.6996 |
0.0000 |
|
-0.6996 |
-1.2117 |
0.0000 |
| B4 |
0.0000 |
-1.4507 |
0.0000 |
|
-1.4507 |
0.0000 |
0.0000 |
| B5 |
-1.2564 |
0.7254 |
0.0000 |
|
0.7254 |
-1.2564 |
0.0000 |
| B6 |
1.2564 |
0.7254 |
0.0000 |
|
0.7254 |
1.2564 |
0.0000 |
| H7 |
0.0000 |
2.4445 |
0.0000 |
|
2.4445 |
0.0000 |
0.0000 |
| H8 |
2.1170 |
-1.2223 |
0.0000 |
|
-1.2223 |
2.1170 |
0.0000 |
| H9 |
-2.1170 |
-1.2223 |
0.0000 |
|
-1.2223 |
-2.1170 |
0.0000 |
| H10 |
0.0000 |
-2.6226 |
0.0000 |
|
-2.6226 |
0.0000 |
0.0000 |
| H11 |
-2.2712 |
1.3113 |
0.0000 |
|
1.3113 |
-2.2712 |
0.0000 |
| H12 |
2.2712 |
1.3113 |
0.0000 |
|
1.3113 |
2.2712 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
N3 |
B4 |
B5 |
B6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
| 2.4234 |
2.4234 |
2.8499 |
1.4256 |
1.4256 |
1.0453 |
3.3695 |
3.3695 |
4.0217 |
2.2729 |
2.2729 |
| N2 |
2.4234 |
| 2.4234 |
1.4256 |
2.8499 |
1.4256 |
3.3695 |
1.0453 |
3.3695 |
2.2729 |
4.0217 |
2.2729 |
| N3 |
2.4234 |
2.4234 |
|
1.4256 |
1.4256 |
2.8499 |
3.3695 |
3.3695 |
1.0453 |
2.2729 |
2.2729 |
4.0217 |
| B4 |
2.8499 |
1.4256 |
1.4256 |
| 2.5127 |
2.5127 |
3.8952 |
2.1293 |
2.1293 |
1.1718 |
3.5759 |
3.5759 |
| B5 |
1.4256 |
2.8499 |
1.4256 |
2.5127 |
| 2.5127 |
2.1293 |
3.8952 |
2.1293 |
3.5759 |
1.1718 |
3.5759 |
| B6 |
1.4256 |
1.4256 |
2.8499 |
2.5127 |
2.5127 |
| 2.1293 |
2.1293 |
3.8952 |
3.5759 |
3.5759 |
1.1718 |
| H7 |
1.0453 |
3.3695 |
3.3695 |
3.8952 |
2.1293 |
2.1293 |
| 4.2340 |
4.2340 |
5.0671 |
2.5382 |
2.5382 |
| H8 |
3.3695 |
1.0453 |
3.3695 |
2.1293 |
3.8952 |
2.1293 |
4.2340 |
| 4.2340 |
2.5382 |
5.0671 |
2.5382 |
| H9 |
3.3695 |
3.3695 |
1.0453 |
2.1293 |
2.1293 |
3.8952 |
4.2340 |
4.2340 |
| 2.5382 |
2.5382 |
5.0671 |
| H10 |
4.0217 |
2.2729 |
2.2729 |
1.1718 |
3.5759 |
3.5759 |
5.0671 |
2.5382 |
2.5382 |
| 4.5424 |
4.5424 |
| H11 |
2.2729 |
4.0217 |
2.2729 |
3.5759 |
1.1718 |
3.5759 |
2.5382 |
5.0671 |
2.5382 |
4.5424 |
| 4.5424 |
| H12 |
2.2729 |
2.2729 |
4.0217 |
3.5759 |
3.5759 |
1.1718 |
2.5382 |
2.5382 |
5.0671 |
4.5424 |
4.5424 |
|
Maximum atom distance is 5.0671Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
B5 |
N3 |
116.411 |
|
N1 |
B6 |
N2 |
116.411 |
|
N2 |
B4 |
N3 |
116.411 |
|
B4 |
N2 |
B6 |
123.589 |
|
B4 |
N3 |
B5 |
123.589 |
|
B5 |
N1 |
B6 |
123.589 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
B5 |
H11 |
121.794 |
|
N1 |
B6 |
H12 |
121.794 |
|
N2 |
B4 |
H10 |
121.794 |
|
N2 |
B6 |
H12 |
121.794 |
|
N3 |
B4 |
H10 |
121.794 |
|
N3 |
B5 |
H11 |
121.794 |
|
B4 |
N2 |
H8 |
118.206 |
|
B4 |
N3 |
H9 |
118.206 |
|
B5 |
N1 |
H7 |
118.206 |
|
B5 |
N3 |
H9 |
118.206 |
|
B6 |
N1 |
H7 |
118.206 |
|
B6 |
N2 |
H8 |
118.206 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.