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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
BLYP/STO-3G
Point group is D3h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
1.4164 |
0.0000 |
|
0.0000 |
1.4164 |
0.0000 |
N2 |
1.2266 |
-0.7082 |
0.0000 |
|
1.2266 |
-0.7082 |
0.0000 |
N3 |
-1.2266 |
-0.7082 |
0.0000 |
|
-1.2266 |
-0.7082 |
0.0000 |
B4 |
0.0000 |
-1.4723 |
0.0000 |
|
0.0000 |
-1.4723 |
0.0000 |
B5 |
-1.2751 |
0.7362 |
0.0000 |
|
-1.2751 |
0.7362 |
0.0000 |
B6 |
1.2751 |
0.7362 |
0.0000 |
|
1.2751 |
0.7362 |
0.0000 |
H7 |
0.0000 |
2.4693 |
0.0000 |
|
0.0000 |
2.4693 |
0.0000 |
H8 |
2.1385 |
-1.2347 |
0.0000 |
|
2.1385 |
-1.2347 |
0.0000 |
H9 |
-2.1385 |
-1.2347 |
0.0000 |
|
-2.1385 |
-1.2347 |
0.0000 |
H10 |
0.0000 |
-2.6501 |
0.0000 |
|
0.0000 |
-2.6501 |
0.0000 |
H11 |
-2.2951 |
1.3251 |
0.0000 |
|
-2.2951 |
1.3251 |
0.0000 |
H12 |
2.2951 |
1.3251 |
0.0000 |
|
2.2951 |
1.3251 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
N3 |
B4 |
B5 |
B6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
N1 |
| 2.4533 |
2.4533 |
2.8887 |
1.4452 |
1.4452 |
1.0529 |
3.4061 |
3.4061 |
4.0665 |
2.2969 |
2.2969 |
N2 |
2.4533 |
| 2.4533 |
1.4452 |
2.8887 |
1.4452 |
3.4061 |
1.0529 |
3.4061 |
2.2969 |
4.0665 |
2.2969 |
N3 |
2.4533 |
2.4533 |
|
1.4452 |
1.4452 |
2.8887 |
3.4061 |
3.4061 |
1.0529 |
2.2969 |
2.2969 |
4.0665 |
B4 |
2.8887 |
1.4452 |
1.4452 |
| 2.5501 |
2.5501 |
3.9416 |
2.1517 |
2.1517 |
1.1778 |
3.6184 |
3.6184 |
B5 |
1.4452 |
2.8887 |
1.4452 |
2.5501 |
| 2.5501 |
2.1517 |
3.9416 |
2.1517 |
3.6184 |
1.1778 |
3.6184 |
B6 |
1.4452 |
1.4452 |
2.8887 |
2.5501 |
2.5501 |
| 2.1517 |
2.1517 |
3.9416 |
3.6184 |
3.6184 |
1.1778 |
H7 |
1.0529 |
3.4061 |
3.4061 |
3.9416 |
2.1517 |
2.1517 |
| 4.2770 |
4.2770 |
5.1195 |
2.5645 |
2.5645 |
H8 |
3.4061 |
1.0529 |
3.4061 |
2.1517 |
3.9416 |
2.1517 |
4.2770 |
| 4.2770 |
2.5645 |
5.1195 |
2.5645 |
H9 |
3.4061 |
3.4061 |
1.0529 |
2.1517 |
2.1517 |
3.9416 |
4.2770 |
4.2770 |
| 2.5645 |
2.5645 |
5.1195 |
H10 |
4.0665 |
2.2969 |
2.2969 |
1.1778 |
3.6184 |
3.6184 |
5.1195 |
2.5645 |
2.5645 |
| 4.5902 |
4.5902 |
H11 |
2.2969 |
4.0665 |
2.2969 |
3.6184 |
1.1778 |
3.6184 |
2.5645 |
5.1195 |
2.5645 |
4.5902 |
| 4.5902 |
H12 |
2.2969 |
2.2969 |
4.0665 |
3.6184 |
3.6184 |
1.1778 |
2.5645 |
2.5645 |
5.1195 |
4.5902 |
4.5902 |
|
Maximum atom distance is 5.1195Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
B5 |
N3 |
116.160 |
|
N1 |
B6 |
N2 |
116.160 |
N2 |
B4 |
N3 |
116.160 |
|
B4 |
N2 |
B6 |
123.840 |
B4 |
N3 |
B5 |
123.840 |
|
B5 |
N1 |
B6 |
123.840 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
B5 |
H11 |
121.920 |
|
N1 |
B6 |
H12 |
121.920 |
N2 |
B4 |
H10 |
121.920 |
|
N2 |
B6 |
H12 |
121.920 |
N3 |
B4 |
H10 |
121.920 |
|
N3 |
B5 |
H11 |
121.920 |
B4 |
N2 |
H8 |
118.080 |
|
B4 |
N3 |
H9 |
118.080 |
B5 |
N1 |
H7 |
118.080 |
|
B5 |
N3 |
H9 |
118.080 |
B6 |
N1 |
H7 |
118.080 |
|
B6 |
N2 |
H8 |
118.080 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.