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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 C10H16 (adamantane)
1A1 TD
1910171554
InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2/t7-,8+,9-,10+ INChIKey=ORILYTVJVMAKLC-YNFQOJQRSA-N
wB97X-D/cc-pVDZ
Point group is Td
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8896 |
0.8896 |
0.8896 |
|
0.8896 |
0.8896 |
0.8896 |
| C2 |
-0.8896 |
-0.8896 |
0.8896 |
|
0.8896 |
-0.8896 |
-0.8896 |
| C3 |
-0.8896 |
0.8896 |
-0.8896 |
|
-0.8896 |
0.8896 |
-0.8896 |
| C4 |
0.8896 |
-0.8896 |
-0.8896 |
|
-0.8896 |
-0.8896 |
0.8896 |
| C5 |
0.0000 |
0.0000 |
1.7752 |
|
1.7752 |
0.0000 |
0.0000 |
| C6 |
0.0000 |
0.0000 |
-1.7752 |
|
-1.7752 |
0.0000 |
0.0000 |
| C7 |
0.0000 |
1.7752 |
0.0000 |
|
0.0000 |
1.7752 |
0.0000 |
| C8 |
0.0000 |
-1.7752 |
0.0000 |
|
0.0000 |
-1.7752 |
0.0000 |
| C9 |
1.7752 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
1.7752 |
| C10 |
-1.7752 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
-1.7752 |
| H11 |
1.5228 |
1.5228 |
1.5228 |
|
1.5228 |
1.5228 |
1.5228 |
| H12 |
-1.5228 |
-1.5228 |
1.5228 |
|
1.5228 |
-1.5228 |
-1.5228 |
| H13 |
-1.5228 |
1.5228 |
-1.5228 |
|
-1.5228 |
1.5228 |
-1.5228 |
| H14 |
1.5228 |
-1.5228 |
-1.5228 |
|
-1.5228 |
-1.5228 |
1.5228 |
| H15 |
2.4281 |
-0.6241 |
0.6241 |
|
0.6241 |
-0.6241 |
2.4281 |
| H16 |
2.4281 |
0.6241 |
-0.6241 |
|
-0.6241 |
0.6241 |
2.4281 |
| H17 |
-2.4281 |
-0.6241 |
-0.6241 |
|
-0.6241 |
-0.6241 |
-2.4281 |
| H18 |
-2.4281 |
0.6241 |
0.6241 |
|
0.6241 |
0.6241 |
-2.4281 |
| H19 |
-0.6241 |
2.4281 |
0.6241 |
|
0.6241 |
2.4281 |
-0.6241 |
| H20 |
0.6241 |
2.4281 |
-0.6241 |
|
-0.6241 |
2.4281 |
0.6241 |
| H21 |
0.6241 |
-2.4281 |
0.6241 |
|
0.6241 |
-2.4281 |
0.6241 |
| H22 |
-0.6241 |
-2.4281 |
-0.6241 |
|
-0.6241 |
-2.4281 |
-0.6241 |
| H23 |
-0.6241 |
0.6241 |
2.4281 |
|
2.4281 |
0.6241 |
-0.6241 |
| H24 |
0.6241 |
-0.6241 |
2.4281 |
|
2.4281 |
-0.6241 |
0.6241 |
| H25 |
0.6241 |
0.6241 |
-2.4281 |
|
-2.4281 |
0.6241 |
0.6241 |
| H26 |
-0.6241 |
-0.6241 |
-2.4281 |
|
-2.4281 |
-0.6241 |
-0.6241 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
H21 |
H22 |
H23 |
H24 |
H25 |
H26 |
| C1 |
| 2.5161 |
2.5161 |
2.5161 |
1.5385 |
2.9468 |
1.5385 |
2.9468 |
1.5385 |
2.9468 |
1.0969 |
3.4699 |
3.4699 |
3.4699 |
2.1746 |
2.1746 |
3.9483 |
3.3388 |
2.1746 |
2.1746 |
3.3388 |
3.9483 |
2.1746 |
2.1746 |
3.3388 |
3.9483 |
| C2 |
2.5161 |
| 2.5161 |
2.5161 |
1.5385 |
2.9468 |
2.9468 |
1.5385 |
2.9468 |
1.5385 |
3.4699 |
1.0969 |
3.4699 |
3.4699 |
3.3388 |
3.9483 |
2.1746 |
2.1746 |
3.3388 |
3.9483 |
2.1746 |
2.1746 |
2.1746 |
2.1746 |
3.9483 |
3.3388 |
| C3 |
2.5161 |
2.5161 |
| 2.5161 |
2.9468 |
1.5385 |
1.5385 |
2.9468 |
2.9468 |
1.5385 |
3.4699 |
3.4699 |
1.0969 |
3.4699 |
3.9483 |
3.3388 |
2.1746 |
2.1746 |
2.1746 |
2.1746 |
3.9483 |
3.3388 |
3.3388 |
3.9483 |
2.1746 |
2.1746 |
| C4 |
2.5161 |
2.5161 |
2.5161 |
| 2.9468 |
1.5385 |
2.9468 |
1.5385 |
1.5385 |
2.9468 |
3.4699 |
3.4699 |
3.4699 |
1.0969 |
2.1746 |
2.1746 |
3.3388 |
3.9483 |
3.9483 |
3.3388 |
2.1746 |
2.1746 |
3.9483 |
3.3388 |
2.1746 |
2.1746 |
| C5 |
1.5385 |
1.5385 |
2.9468 |
2.9468 |
| 3.5504 |
2.5105 |
2.5105 |
2.5105 |
2.5105 |
2.1683 |
2.1683 |
3.9389 |
3.9389 |
2.7587 |
3.4701 |
3.4701 |
2.7587 |
2.7587 |
3.4701 |
2.7587 |
3.4701 |
1.0978 |
1.0978 |
4.2950 |
4.2950 |
| C6 |
2.9468 |
2.9468 |
1.5385 |
1.5385 |
3.5504 |
| 2.5105 |
2.5105 |
2.5105 |
2.5105 |
3.9389 |
3.9389 |
2.1683 |
2.1683 |
3.4701 |
2.7587 |
2.7587 |
3.4701 |
3.4701 |
2.7587 |
3.4701 |
2.7587 |
4.2950 |
4.2950 |
1.0978 |
1.0978 |
| C7 |
1.5385 |
2.9468 |
1.5385 |
2.9468 |
2.5105 |
2.5105 |
| 3.5504 |
2.5105 |
2.5105 |
2.1683 |
3.9389 |
2.1683 |
3.9389 |
3.4701 |
2.7587 |
3.4701 |
2.7587 |
1.0978 |
1.0978 |
4.2950 |
4.2950 |
2.7587 |
3.4701 |
2.7587 |
3.4701 |
| C8 |
2.9468 |
1.5385 |
2.9468 |
1.5385 |
2.5105 |
2.5105 |
3.5504 |
| 2.5105 |
2.5105 |
3.9389 |
2.1683 |
3.9389 |
2.1683 |
2.7587 |
3.4701 |
2.7587 |
3.4701 |
4.2950 |
4.2950 |
1.0978 |
1.0978 |
3.4701 |
2.7587 |
3.4701 |
2.7587 |
| C9 |
1.5385 |
2.9468 |
2.9468 |
1.5385 |
2.5105 |
2.5105 |
2.5105 |
2.5105 |
| 3.5504 |
2.1683 |
3.9389 |
3.9389 |
2.1683 |
1.0978 |
1.0978 |
4.2950 |
4.2950 |
3.4701 |
2.7587 |
2.7587 |
3.4701 |
3.4701 |
2.7587 |
2.7587 |
3.4701 |
| C10 |
2.9468 |
1.5385 |
1.5385 |
2.9468 |
2.5105 |
2.5105 |
2.5105 |
2.5105 |
3.5504 |
| 3.9389 |
2.1683 |
2.1683 |
3.9389 |
4.2950 |
4.2950 |
1.0978 |
1.0978 |
2.7587 |
3.4701 |
3.4701 |
2.7587 |
2.7587 |
3.4701 |
3.4701 |
2.7587 |
| H11 |
1.0969 |
3.4699 |
3.4699 |
3.4699 |
2.1683 |
3.9389 |
2.1683 |
3.9389 |
2.1683 |
3.9389 |
| 4.3072 |
4.3072 |
4.3072 |
2.4973 |
2.4973 |
4.9828 |
4.1503 |
2.4973 |
2.4973 |
4.1503 |
4.9828 |
2.4973 |
2.4973 |
4.1503 |
4.9828 |
| H12 |
3.4699 |
1.0969 |
3.4699 |
3.4699 |
2.1683 |
3.9389 |
3.9389 |
2.1683 |
3.9389 |
2.1683 |
4.3072 |
| 4.3072 |
4.3072 |
4.1503 |
4.9828 |
2.4973 |
2.4973 |
4.1503 |
4.9828 |
2.4973 |
2.4973 |
2.4973 |
2.4973 |
4.9828 |
4.1503 |
| H13 |
3.4699 |
3.4699 |
1.0969 |
3.4699 |
3.9389 |
2.1683 |
2.1683 |
3.9389 |
3.9389 |
2.1683 |
4.3072 |
4.3072 |
| 4.3072 |
4.9828 |
4.1503 |
2.4973 |
2.4973 |
2.4973 |
2.4973 |
4.9828 |
4.1503 |
4.1503 |
4.9828 |
2.4973 |
2.4973 |
| H14 |
3.4699 |
3.4699 |
3.4699 |
1.0969 |
3.9389 |
2.1683 |
3.9389 |
2.1683 |
2.1683 |
3.9389 |
4.3072 |
4.3072 |
4.3072 |
| 2.4973 |
2.4973 |
4.1503 |
4.9828 |
4.9828 |
4.1503 |
2.4973 |
2.4973 |
4.9828 |
4.1503 |
2.4973 |
2.4973 |
| H15 |
2.1746 |
3.3388 |
3.9483 |
2.1746 |
2.7587 |
3.4701 |
3.4701 |
2.7587 |
1.0978 |
4.2950 |
2.4973 |
4.1503 |
4.9828 |
2.4973 |
| 1.7652 |
5.0140 |
5.0140 |
4.3165 |
3.7588 |
2.5512 |
3.7588 |
3.7588 |
2.5512 |
3.7588 |
4.3165 |
| H16 |
2.1746 |
3.9483 |
3.3388 |
2.1746 |
3.4701 |
2.7587 |
2.7587 |
3.4701 |
1.0978 |
4.2950 |
2.4973 |
4.9828 |
4.1503 |
2.4973 |
1.7652 |
| 5.0140 |
5.0140 |
3.7588 |
2.5512 |
3.7588 |
4.3165 |
4.3165 |
3.7588 |
2.5512 |
3.7588 |
| H17 |
3.9483 |
2.1746 |
2.1746 |
3.3388 |
3.4701 |
2.7587 |
3.4701 |
2.7587 |
4.2950 |
1.0978 |
4.9828 |
2.4973 |
2.4973 |
4.1503 |
5.0140 |
5.0140 |
| 1.7652 |
3.7588 |
4.3165 |
3.7588 |
2.5512 |
3.7588 |
4.3165 |
3.7588 |
2.5512 |
| H18 |
3.3388 |
2.1746 |
2.1746 |
3.9483 |
2.7587 |
3.4701 |
2.7587 |
3.4701 |
4.2950 |
1.0978 |
4.1503 |
2.4973 |
2.4973 |
4.9828 |
5.0140 |
5.0140 |
1.7652 |
| 2.5512 |
3.7588 |
4.3165 |
3.7588 |
2.5512 |
3.7588 |
4.3165 |
3.7588 |
| H19 |
2.1746 |
3.3388 |
2.1746 |
3.9483 |
2.7587 |
3.4701 |
1.0978 |
4.2950 |
3.4701 |
2.7587 |
2.4973 |
4.1503 |
2.4973 |
4.9828 |
4.3165 |
3.7588 |
3.7588 |
2.5512 |
| 1.7652 |
5.0140 |
5.0140 |
2.5512 |
3.7588 |
3.7588 |
4.3165 |
| H20 |
2.1746 |
3.9483 |
2.1746 |
3.3388 |
3.4701 |
2.7587 |
1.0978 |
4.2950 |
2.7587 |
3.4701 |
2.4973 |
4.9828 |
2.4973 |
4.1503 |
3.7588 |
2.5512 |
4.3165 |
3.7588 |
1.7652 |
| 5.0140 |
5.0140 |
3.7588 |
4.3165 |
2.5512 |
3.7588 |
| H21 |
3.3388 |
2.1746 |
3.9483 |
2.1746 |
2.7587 |
3.4701 |
4.2950 |
1.0978 |
2.7587 |
3.4701 |
4.1503 |
2.4973 |
4.9828 |
2.4973 |
2.5512 |
3.7588 |
3.7588 |
4.3165 |
5.0140 |
5.0140 |
| 1.7652 |
3.7588 |
2.5512 |
4.3165 |
3.7588 |
| H22 |
3.9483 |
2.1746 |
3.3388 |
2.1746 |
3.4701 |
2.7587 |
4.2950 |
1.0978 |
3.4701 |
2.7587 |
4.9828 |
2.4973 |
4.1503 |
2.4973 |
3.7588 |
4.3165 |
2.5512 |
3.7588 |
5.0140 |
5.0140 |
1.7652 |
| 4.3165 |
3.7588 |
3.7588 |
2.5512 |
| H23 |
2.1746 |
2.1746 |
3.3388 |
3.9483 |
1.0978 |
4.2950 |
2.7587 |
3.4701 |
3.4701 |
2.7587 |
2.4973 |
2.4973 |
4.1503 |
4.9828 |
3.7588 |
4.3165 |
3.7588 |
2.5512 |
2.5512 |
3.7588 |
3.7588 |
4.3165 |
| 1.7652 |
5.0140 |
5.0140 |
| H24 |
2.1746 |
2.1746 |
3.9483 |
3.3388 |
1.0978 |
4.2950 |
3.4701 |
2.7587 |
2.7587 |
3.4701 |
2.4973 |
2.4973 |
4.9828 |
4.1503 |
2.5512 |
3.7588 |
4.3165 |
3.7588 |
3.7588 |
4.3165 |
2.5512 |
3.7588 |
1.7652 |
| 5.0140 |
5.0140 |
| H25 |
3.3388 |
3.9483 |
2.1746 |
2.1746 |
4.2950 |
1.0978 |
2.7587 |
3.4701 |
2.7587 |
3.4701 |
4.1503 |
4.9828 |
2.4973 |
2.4973 |
3.7588 |
2.5512 |
3.7588 |
4.3165 |
3.7588 |
2.5512 |
4.3165 |
3.7588 |
5.0140 |
5.0140 |
| 1.7652 |
| H26 |
3.9483 |
3.3388 |
2.1746 |
2.1746 |
4.2950 |
1.0978 |
3.4701 |
2.7587 |
3.4701 |
2.7587 |
4.9828 |
4.1503 |
2.4973 |
2.4973 |
4.3165 |
3.7588 |
2.5512 |
3.7588 |
4.3165 |
3.7588 |
3.7588 |
2.5512 |
5.0140 |
5.0140 |
1.7652 |
|
Maximum atom distance is 5.0140Å
between atoms H15 and H17.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C2 |
109.710 |
|
C1 |
C7 |
C3 |
109.710 |
|
C1 |
C9 |
C4 |
109.710 |
|
C2 |
C8 |
C4 |
109.710 |
|
C2 |
C10 |
C3 |
109.710 |
|
C3 |
C6 |
C4 |
109.710 |
|
C5 |
C1 |
C7 |
109.352 |
|
C5 |
C1 |
C9 |
109.352 |
|
C5 |
C2 |
C8 |
109.352 |
|
C5 |
C2 |
C10 |
109.352 |
|
C6 |
C3 |
C7 |
109.352 |
|
C6 |
C3 |
C10 |
109.352 |
|
C6 |
C4 |
C8 |
109.352 |
|
C6 |
C4 |
C9 |
109.352 |
|
C7 |
C1 |
C9 |
109.352 |
|
C7 |
C3 |
C10 |
109.352 |
|
C8 |
C2 |
C10 |
109.352 |
|
C8 |
C4 |
C9 |
109.352 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H23 |
110.020 |
|
C1 |
C5 |
H24 |
110.020 |
|
C1 |
C7 |
H19 |
110.020 |
|
C1 |
C7 |
H20 |
110.020 |
|
C1 |
C9 |
H15 |
110.020 |
|
C1 |
C9 |
H16 |
110.020 |
|
C2 |
C5 |
H23 |
110.020 |
|
C2 |
C5 |
H24 |
110.020 |
|
C2 |
C8 |
H21 |
110.020 |
|
C2 |
C8 |
H22 |
110.020 |
|
C2 |
C10 |
H17 |
110.020 |
|
C2 |
C10 |
H18 |
110.020 |
|
C3 |
C6 |
H25 |
110.020 |
|
C3 |
C6 |
H26 |
110.020 |
|
C3 |
C7 |
H19 |
110.020 |
|
C3 |
C7 |
H20 |
110.020 |
|
C3 |
C10 |
H17 |
110.020 |
|
C3 |
C10 |
H18 |
110.020 |
|
C4 |
C6 |
H25 |
110.020 |
|
C4 |
C6 |
H26 |
110.020 |
|
C4 |
C8 |
H21 |
110.020 |
|
C4 |
C8 |
H22 |
110.020 |
|
C4 |
C9 |
H15 |
110.020 |
|
C4 |
C9 |
H16 |
110.020 |
|
C5 |
C1 |
H11 |
109.591 |
|
C5 |
C2 |
H12 |
109.591 |
|
C6 |
C3 |
H13 |
109.591 |
|
C6 |
C4 |
H14 |
109.591 |
|
C7 |
C1 |
H11 |
109.591 |
|
C7 |
C3 |
H13 |
109.591 |
|
C8 |
C2 |
H12 |
109.591 |
|
C8 |
C4 |
H14 |
109.591 |
|
C9 |
C1 |
H11 |
109.591 |
|
C9 |
C4 |
H14 |
109.591 |
|
C10 |
C2 |
H12 |
109.591 |
|
C10 |
C3 |
H13 |
109.591 |
|
H15 |
C9 |
H16 |
107.016 |
|
H17 |
C10 |
H18 |
107.016 |
|
H19 |
C7 |
H20 |
107.016 |
|
H21 |
C8 |
H22 |
107.016 |
|
H23 |
C5 |
H24 |
107.016 |
|
H25 |
C6 |
H26 |
107.016 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.