|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for B3N3H6 (borazine)
1A1' D3H
1910171554
InChI=1S/B3H6N3/c1-4-2-6-3-5-1/h1-6H INChIKey=BGECDVWSWDRFSP-UHFFFAOYSA-N
MP2/6-311G**
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.4099 |
0.0000 |
|
0.0000 |
1.4099 |
0.0000 |
| N2 |
1.2211 |
-0.7050 |
0.0000 |
|
1.2211 |
-0.7050 |
0.0000 |
| N3 |
-1.2211 |
-0.7050 |
0.0000 |
|
-1.2211 |
-0.7050 |
0.0000 |
| B4 |
0.0000 |
-1.4527 |
0.0000 |
|
0.0000 |
-1.4527 |
0.0000 |
| B5 |
-1.2581 |
0.7263 |
0.0000 |
|
-1.2581 |
0.7263 |
0.0000 |
| B6 |
1.2581 |
0.7263 |
0.0000 |
|
1.2581 |
0.7263 |
0.0000 |
| H7 |
0.0000 |
2.4191 |
0.0000 |
|
0.0000 |
2.4191 |
0.0000 |
| H8 |
2.0950 |
-1.2095 |
0.0000 |
|
2.0950 |
-1.2095 |
0.0000 |
| H9 |
-2.0950 |
-1.2095 |
0.0000 |
|
-2.0950 |
-1.2095 |
0.0000 |
| H10 |
0.0000 |
-2.6467 |
0.0000 |
|
0.0000 |
-2.6467 |
0.0000 |
| H11 |
-2.2921 |
1.3233 |
0.0000 |
|
-2.2921 |
1.3233 |
0.0000 |
| H12 |
2.2921 |
1.3233 |
0.0000 |
|
2.2921 |
1.3233 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
N3 |
B4 |
B5 |
B6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
| 2.4421 |
2.4421 |
2.8626 |
1.4318 |
1.4318 |
1.0091 |
3.3542 |
3.3542 |
4.0566 |
2.2937 |
2.2937 |
| N2 |
2.4421 |
| 2.4421 |
1.4318 |
2.8626 |
1.4318 |
3.3542 |
1.0091 |
3.3542 |
2.2937 |
4.0566 |
2.2937 |
| N3 |
2.4421 |
2.4421 |
|
1.4318 |
1.4318 |
2.8626 |
3.3542 |
3.3542 |
1.0091 |
2.2937 |
2.2937 |
4.0566 |
| B4 |
2.8626 |
1.4318 |
1.4318 |
| 2.5161 |
2.5161 |
3.8718 |
2.1090 |
2.1090 |
1.1940 |
3.6000 |
3.6000 |
| B5 |
1.4318 |
2.8626 |
1.4318 |
2.5161 |
| 2.5161 |
2.1090 |
3.8718 |
2.1090 |
3.6000 |
1.1940 |
3.6000 |
| B6 |
1.4318 |
1.4318 |
2.8626 |
2.5161 |
2.5161 |
| 2.1090 |
2.1090 |
3.8718 |
3.6000 |
3.6000 |
1.1940 |
| H7 |
1.0091 |
3.3542 |
3.3542 |
3.8718 |
2.1090 |
2.1090 |
| 4.1900 |
4.1900 |
5.0657 |
2.5405 |
2.5405 |
| H8 |
3.3542 |
1.0091 |
3.3542 |
2.1090 |
3.8718 |
2.1090 |
4.1900 |
| 4.1900 |
2.5405 |
5.0657 |
2.5405 |
| H9 |
3.3542 |
3.3542 |
1.0091 |
2.1090 |
2.1090 |
3.8718 |
4.1900 |
4.1900 |
| 2.5405 |
2.5405 |
5.0657 |
| H10 |
4.0566 |
2.2937 |
2.2937 |
1.1940 |
3.6000 |
3.6000 |
5.0657 |
2.5405 |
2.5405 |
| 4.5842 |
4.5842 |
| H11 |
2.2937 |
4.0566 |
2.2937 |
3.6000 |
1.1940 |
3.6000 |
2.5405 |
5.0657 |
2.5405 |
4.5842 |
| 4.5842 |
| H12 |
2.2937 |
2.2937 |
4.0566 |
3.6000 |
3.6000 |
1.1940 |
2.5405 |
2.5405 |
5.0657 |
4.5842 |
4.5842 |
|
Maximum atom distance is 5.0657Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
B5 |
N3 |
117.037 |
|
N1 |
B6 |
N2 |
117.037 |
|
N2 |
B4 |
N3 |
117.037 |
|
B4 |
N2 |
B6 |
122.963 |
|
B4 |
N3 |
B5 |
122.963 |
|
B5 |
N1 |
B6 |
122.963 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
B5 |
H11 |
121.481 |
|
N1 |
B6 |
H12 |
121.481 |
|
N2 |
B4 |
H10 |
121.481 |
|
N2 |
B6 |
H12 |
121.481 |
|
N3 |
B4 |
H10 |
121.481 |
|
N3 |
B5 |
H11 |
121.481 |
|
B4 |
N2 |
H8 |
118.519 |
|
B4 |
N3 |
H9 |
118.519 |
|
B5 |
N1 |
H7 |
118.519 |
|
B5 |
N3 |
H9 |
118.519 |
|
B6 |
N1 |
H7 |
118.519 |
|
B6 |
N2 |
H8 |
118.519 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.