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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 B3N3H6 (borazine)
1A1' D3H
1910171554
InChI=1S/B3H6N3/c1-4-2-6-3-5-1/h1-6H INChIKey=BGECDVWSWDRFSP-UHFFFAOYSA-N
B1B95/6-31+G**
Point group is D3h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
1.4065 |
0.0000 |
|
1.4065 |
0.0000 |
0.0000 |
N2 |
1.2181 |
-0.7032 |
0.0000 |
|
-0.7032 |
1.2181 |
0.0000 |
N3 |
-1.2181 |
-0.7032 |
0.0000 |
|
-0.7032 |
-1.2181 |
0.0000 |
B4 |
0.0000 |
-1.4487 |
0.0000 |
|
-1.4487 |
0.0000 |
0.0000 |
B5 |
-1.2546 |
0.7243 |
0.0000 |
|
0.7243 |
-1.2546 |
0.0000 |
B6 |
1.2546 |
0.7243 |
0.0000 |
|
0.7243 |
1.2546 |
0.0000 |
H7 |
0.0000 |
2.4144 |
0.0000 |
|
2.4144 |
0.0000 |
0.0000 |
H8 |
2.0909 |
-1.2072 |
0.0000 |
|
-1.2072 |
2.0909 |
0.0000 |
H9 |
-2.0909 |
-1.2072 |
0.0000 |
|
-1.2072 |
-2.0909 |
0.0000 |
H10 |
0.0000 |
-2.6442 |
0.0000 |
|
-2.6442 |
0.0000 |
0.0000 |
H11 |
-2.2899 |
1.3221 |
0.0000 |
|
1.3221 |
-2.2899 |
0.0000 |
H12 |
2.2899 |
1.3221 |
0.0000 |
|
1.3221 |
2.2899 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
N3 |
B4 |
B5 |
B6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
N1 |
| 2.4361 |
2.4361 |
2.8552 |
1.4280 |
1.4280 |
1.0079 |
3.3471 |
3.3471 |
4.0507 |
2.2915 |
2.2915 |
N2 |
2.4361 |
| 2.4361 |
1.4280 |
2.8551 |
1.4280 |
3.3471 |
1.0079 |
3.3471 |
2.2915 |
4.0507 |
2.2915 |
N3 |
2.4361 |
2.4361 |
|
1.4280 |
1.4280 |
2.8551 |
3.3471 |
3.3471 |
1.0079 |
2.2915 |
2.2915 |
4.0507 |
B4 |
2.8552 |
1.4280 |
1.4280 |
| 2.5091 |
2.5091 |
3.8631 |
2.1048 |
2.1048 |
1.1955 |
3.5945 |
3.5945 |
B5 |
1.4280 |
2.8551 |
1.4280 |
2.5091 |
| 2.5091 |
2.1048 |
3.8631 |
2.1048 |
3.5945 |
1.1955 |
3.5945 |
B6 |
1.4280 |
1.4280 |
2.8551 |
2.5091 |
2.5091 |
| 2.1048 |
2.1048 |
3.8631 |
3.5945 |
3.5945 |
1.1955 |
H7 |
1.0079 |
3.3471 |
3.3471 |
3.8631 |
2.1048 |
2.1048 |
| 4.1819 |
4.1819 |
5.0586 |
2.5371 |
2.5371 |
H8 |
3.3471 |
1.0079 |
3.3471 |
2.1048 |
3.8631 |
2.1048 |
4.1819 |
| 4.1819 |
2.5371 |
5.0586 |
2.5371 |
H9 |
3.3471 |
3.3471 |
1.0079 |
2.1048 |
2.1048 |
3.8631 |
4.1819 |
4.1819 |
| 2.5371 |
2.5371 |
5.0586 |
H10 |
4.0507 |
2.2915 |
2.2915 |
1.1955 |
3.5945 |
3.5945 |
5.0586 |
2.5371 |
2.5371 |
| 4.5799 |
4.5799 |
H11 |
2.2915 |
4.0507 |
2.2915 |
3.5945 |
1.1955 |
3.5945 |
2.5371 |
5.0586 |
2.5371 |
4.5799 |
| 4.5799 |
H12 |
2.2915 |
2.2915 |
4.0507 |
3.5945 |
3.5945 |
1.1955 |
2.5371 |
2.5371 |
5.0586 |
4.5799 |
4.5799 |
|
Maximum atom distance is 5.0586Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
B5 |
N3 |
117.070 |
|
N1 |
B6 |
N2 |
117.070 |
N2 |
B4 |
N3 |
117.070 |
|
B4 |
N2 |
B6 |
122.930 |
B4 |
N3 |
B5 |
122.930 |
|
B5 |
N1 |
B6 |
122.930 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
B5 |
H11 |
121.465 |
|
N1 |
B6 |
H12 |
121.465 |
N2 |
B4 |
H10 |
121.465 |
|
N2 |
B6 |
H12 |
121.465 |
N3 |
B4 |
H10 |
121.465 |
|
N3 |
B5 |
H11 |
121.465 |
B4 |
N2 |
H8 |
118.535 |
|
B4 |
N3 |
H9 |
118.535 |
B5 |
N1 |
H7 |
118.535 |
|
B5 |
N3 |
H9 |
118.535 |
B6 |
N1 |
H7 |
118.535 |
|
B6 |
N2 |
H8 |
118.535 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.