|
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 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
BLYP/STO-3G
Point group is Td
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.9119 |
0.9119 |
0.9119 |
|
0.9119 |
0.9119 |
0.9119 |
| C2 |
-0.9119 |
-0.9119 |
0.9119 |
|
-0.9119 |
0.9119 |
-0.9119 |
| C3 |
-0.9119 |
0.9119 |
-0.9119 |
|
-0.9119 |
-0.9119 |
0.9119 |
| C4 |
0.9119 |
-0.9119 |
-0.9119 |
|
0.9119 |
-0.9119 |
-0.9119 |
| C5 |
0.0000 |
0.0000 |
1.8225 |
|
0.0000 |
1.8225 |
0.0000 |
| C6 |
0.0000 |
0.0000 |
-1.8225 |
|
0.0000 |
-1.8225 |
0.0000 |
| C7 |
0.0000 |
1.8225 |
0.0000 |
|
0.0000 |
0.0000 |
1.8225 |
| C8 |
0.0000 |
-1.8225 |
0.0000 |
|
0.0000 |
0.0000 |
-1.8225 |
| C9 |
1.8225 |
0.0000 |
0.0000 |
|
1.8225 |
0.0000 |
0.0000 |
| C10 |
-1.8225 |
0.0000 |
0.0000 |
|
-1.8225 |
0.0000 |
0.0000 |
| H11 |
1.5554 |
1.5554 |
1.5554 |
|
1.5554 |
1.5554 |
1.5554 |
| H12 |
-1.5554 |
-1.5554 |
1.5554 |
|
-1.5554 |
1.5554 |
-1.5554 |
| H13 |
-1.5554 |
1.5554 |
-1.5554 |
|
-1.5554 |
-1.5554 |
1.5554 |
| H14 |
1.5554 |
-1.5554 |
-1.5554 |
|
1.5554 |
-1.5554 |
-1.5554 |
| H15 |
2.4783 |
-0.6350 |
0.6350 |
|
2.4783 |
0.6350 |
-0.6350 |
| H16 |
2.4783 |
0.6350 |
-0.6350 |
|
2.4783 |
-0.6350 |
0.6350 |
| H17 |
-2.4783 |
-0.6350 |
-0.6350 |
|
-2.4783 |
-0.6350 |
-0.6350 |
| H18 |
-2.4783 |
0.6350 |
0.6350 |
|
-2.4783 |
0.6350 |
0.6350 |
| H19 |
-0.6350 |
2.4783 |
0.6350 |
|
-0.6350 |
0.6350 |
2.4783 |
| H20 |
0.6350 |
2.4783 |
-0.6350 |
|
0.6350 |
-0.6350 |
2.4783 |
| H21 |
0.6350 |
-2.4783 |
0.6350 |
|
0.6350 |
0.6350 |
-2.4783 |
| H22 |
-0.6350 |
-2.4783 |
-0.6350 |
|
-0.6350 |
-0.6350 |
-2.4783 |
| H23 |
-0.6350 |
0.6350 |
2.4783 |
|
-0.6350 |
2.4783 |
0.6350 |
| H24 |
0.6350 |
-0.6350 |
2.4783 |
|
0.6350 |
2.4783 |
-0.6350 |
| H25 |
0.6350 |
0.6350 |
-2.4783 |
|
0.6350 |
-2.4783 |
0.6350 |
| H26 |
-0.6350 |
-0.6350 |
-2.4783 |
|
-0.6350 |
-2.4783 |
-0.6350 |
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 |
| 2.5792 |
2.5792 |
2.5792 |
1.5787 |
3.0233 |
1.5787 |
3.0233 |
1.5787 |
3.0233 |
1.1146 |
3.5481 |
3.5481 |
3.5481 |
2.2188 |
2.2188 |
4.0347 |
3.4128 |
2.2188 |
2.2188 |
3.4128 |
4.0347 |
2.2188 |
2.2188 |
3.4128 |
4.0347 |
| C2 |
2.5792 |
| 2.5792 |
2.5792 |
1.5787 |
3.0233 |
3.0233 |
1.5787 |
3.0233 |
1.5787 |
3.5481 |
1.1146 |
3.5481 |
3.5481 |
3.4128 |
4.0347 |
2.2188 |
2.2188 |
3.4128 |
4.0347 |
2.2188 |
2.2188 |
2.2188 |
2.2188 |
4.0347 |
3.4128 |
| C3 |
2.5792 |
2.5792 |
| 2.5792 |
3.0233 |
1.5787 |
1.5787 |
3.0233 |
3.0233 |
1.5787 |
3.5481 |
3.5481 |
1.1146 |
3.5481 |
4.0347 |
3.4128 |
2.2188 |
2.2188 |
2.2188 |
2.2188 |
4.0347 |
3.4128 |
3.4128 |
4.0347 |
2.2188 |
2.2188 |
| C4 |
2.5792 |
2.5792 |
2.5792 |
| 3.0233 |
1.5787 |
3.0233 |
1.5787 |
1.5787 |
3.0233 |
3.5481 |
3.5481 |
3.5481 |
1.1146 |
2.2188 |
2.2188 |
3.4128 |
4.0347 |
4.0347 |
3.4128 |
2.2188 |
2.2188 |
4.0347 |
3.4128 |
2.2188 |
2.2188 |
| C5 |
1.5787 |
1.5787 |
3.0233 |
3.0233 |
| 3.6450 |
2.5774 |
2.5774 |
2.5774 |
2.5774 |
2.2158 |
2.2158 |
4.0310 |
4.0310 |
2.8206 |
3.5475 |
3.5475 |
2.8206 |
2.8206 |
3.5475 |
2.8206 |
3.5475 |
1.1120 |
1.1120 |
4.3936 |
4.3936 |
| C6 |
3.0233 |
3.0233 |
1.5787 |
1.5787 |
3.6450 |
| 2.5774 |
2.5774 |
2.5774 |
2.5774 |
4.0310 |
4.0310 |
2.2158 |
2.2158 |
3.5475 |
2.8206 |
2.8206 |
3.5475 |
3.5475 |
2.8206 |
3.5475 |
2.8206 |
4.3936 |
4.3936 |
1.1120 |
1.1120 |
| C7 |
1.5787 |
3.0233 |
1.5787 |
3.0233 |
2.5774 |
2.5774 |
| 3.6450 |
2.5774 |
2.5774 |
2.2158 |
4.0310 |
2.2158 |
4.0310 |
3.5475 |
2.8206 |
3.5475 |
2.8206 |
1.1120 |
1.1120 |
4.3936 |
4.3936 |
2.8206 |
3.5475 |
2.8206 |
3.5475 |
| C8 |
3.0233 |
1.5787 |
3.0233 |
1.5787 |
2.5774 |
2.5774 |
3.6450 |
| 2.5774 |
2.5774 |
4.0310 |
2.2158 |
4.0310 |
2.2158 |
2.8206 |
3.5475 |
2.8206 |
3.5475 |
4.3936 |
4.3936 |
1.1120 |
1.1120 |
3.5475 |
2.8206 |
3.5475 |
2.8206 |
| C9 |
1.5787 |
3.0233 |
3.0233 |
1.5787 |
2.5774 |
2.5774 |
2.5774 |
2.5774 |
| 3.6450 |
2.2158 |
4.0310 |
4.0310 |
2.2158 |
1.1120 |
1.1120 |
4.3936 |
4.3936 |
3.5475 |
2.8206 |
2.8206 |
3.5475 |
3.5475 |
2.8206 |
2.8206 |
3.5475 |
| C10 |
3.0233 |
1.5787 |
1.5787 |
3.0233 |
2.5774 |
2.5774 |
2.5774 |
2.5774 |
3.6450 |
| 4.0310 |
2.2158 |
2.2158 |
4.0310 |
4.3936 |
4.3936 |
1.1120 |
1.1120 |
2.8206 |
3.5475 |
3.5475 |
2.8206 |
2.8206 |
3.5475 |
3.5475 |
2.8206 |
| H11 |
1.1146 |
3.5481 |
3.5481 |
3.5481 |
2.2158 |
4.0310 |
2.2158 |
4.0310 |
2.2158 |
4.0310 |
| 4.3993 |
4.3993 |
4.3993 |
2.5489 |
2.5489 |
5.0859 |
4.2385 |
2.5489 |
2.5489 |
4.2385 |
5.0859 |
2.5489 |
2.5489 |
4.2385 |
5.0859 |
| H12 |
3.5481 |
1.1146 |
3.5481 |
3.5481 |
2.2158 |
4.0310 |
4.0310 |
2.2158 |
4.0310 |
2.2158 |
4.3993 |
| 4.3993 |
4.3993 |
4.2385 |
5.0859 |
2.5489 |
2.5489 |
4.2385 |
5.0859 |
2.5489 |
2.5489 |
2.5489 |
2.5489 |
5.0859 |
4.2385 |
| H13 |
3.5481 |
3.5481 |
1.1146 |
3.5481 |
4.0310 |
2.2158 |
2.2158 |
4.0310 |
4.0310 |
2.2158 |
4.3993 |
4.3993 |
| 4.3993 |
5.0859 |
4.2385 |
2.5489 |
2.5489 |
2.5489 |
2.5489 |
5.0859 |
4.2385 |
4.2385 |
5.0859 |
2.5489 |
2.5489 |
| H14 |
3.5481 |
3.5481 |
3.5481 |
1.1146 |
4.0310 |
2.2158 |
4.0310 |
2.2158 |
2.2158 |
4.0310 |
4.3993 |
4.3993 |
4.3993 |
| 2.5489 |
2.5489 |
4.2385 |
5.0859 |
5.0859 |
4.2385 |
2.5489 |
2.5489 |
5.0859 |
4.2385 |
2.5489 |
2.5489 |
| H15 |
2.2188 |
3.4128 |
4.0347 |
2.2188 |
2.8206 |
3.5475 |
3.5475 |
2.8206 |
1.1120 |
4.3936 |
2.5489 |
4.2385 |
5.0859 |
2.5489 |
| 1.7960 |
5.1167 |
5.1167 |
4.4029 |
3.8345 |
2.6069 |
3.8345 |
3.8345 |
2.6069 |
3.8345 |
4.4029 |
| H16 |
2.2188 |
4.0347 |
3.4128 |
2.2188 |
3.5475 |
2.8206 |
2.8206 |
3.5475 |
1.1120 |
4.3936 |
2.5489 |
5.0859 |
4.2385 |
2.5489 |
1.7960 |
| 5.1167 |
5.1167 |
3.8345 |
2.6069 |
3.8345 |
4.4029 |
4.4029 |
3.8345 |
2.6069 |
3.8345 |
| H17 |
4.0347 |
2.2188 |
2.2188 |
3.4128 |
3.5475 |
2.8206 |
3.5475 |
2.8206 |
4.3936 |
1.1120 |
5.0859 |
2.5489 |
2.5489 |
4.2385 |
5.1167 |
5.1167 |
| 1.7960 |
3.8345 |
4.4029 |
3.8345 |
2.6069 |
3.8345 |
4.4029 |
3.8345 |
2.6069 |
| H18 |
3.4128 |
2.2188 |
2.2188 |
4.0347 |
2.8206 |
3.5475 |
2.8206 |
3.5475 |
4.3936 |
1.1120 |
4.2385 |
2.5489 |
2.5489 |
5.0859 |
5.1167 |
5.1167 |
1.7960 |
| 2.6069 |
3.8345 |
4.4029 |
3.8345 |
2.6069 |
3.8345 |
4.4029 |
3.8345 |
| H19 |
2.2188 |
3.4128 |
2.2188 |
4.0347 |
2.8206 |
3.5475 |
1.1120 |
4.3936 |
3.5475 |
2.8206 |
2.5489 |
4.2385 |
2.5489 |
5.0859 |
4.4029 |
3.8345 |
3.8345 |
2.6069 |
| 1.7960 |
5.1167 |
5.1167 |
2.6069 |
3.8345 |
3.8345 |
4.4029 |
| H20 |
2.2188 |
4.0347 |
2.2188 |
3.4128 |
3.5475 |
2.8206 |
1.1120 |
4.3936 |
2.8206 |
3.5475 |
2.5489 |
5.0859 |
2.5489 |
4.2385 |
3.8345 |
2.6069 |
4.4029 |
3.8345 |
1.7960 |
| 5.1167 |
5.1167 |
3.8345 |
4.4029 |
2.6069 |
3.8345 |
| H21 |
3.4128 |
2.2188 |
4.0347 |
2.2188 |
2.8206 |
3.5475 |
4.3936 |
1.1120 |
2.8206 |
3.5475 |
4.2385 |
2.5489 |
5.0859 |
2.5489 |
2.6069 |
3.8345 |
3.8345 |
4.4029 |
5.1167 |
5.1167 |
| 1.7960 |
3.8345 |
2.6069 |
4.4029 |
3.8345 |
| H22 |
4.0347 |
2.2188 |
3.4128 |
2.2188 |
3.5475 |
2.8206 |
4.3936 |
1.1120 |
3.5475 |
2.8206 |
5.0859 |
2.5489 |
4.2385 |
2.5489 |
3.8345 |
4.4029 |
2.6069 |
3.8345 |
5.1167 |
5.1167 |
1.7960 |
| 4.4029 |
3.8345 |
3.8345 |
2.6069 |
| H23 |
2.2188 |
2.2188 |
3.4128 |
4.0347 |
1.1120 |
4.3936 |
2.8206 |
3.5475 |
3.5475 |
2.8206 |
2.5489 |
2.5489 |
4.2385 |
5.0859 |
3.8345 |
4.4029 |
3.8345 |
2.6069 |
2.6069 |
3.8345 |
3.8345 |
4.4029 |
| 1.7960 |
5.1167 |
5.1167 |
| H24 |
2.2188 |
2.2188 |
4.0347 |
3.4128 |
1.1120 |
4.3936 |
3.5475 |
2.8206 |
2.8206 |
3.5475 |
2.5489 |
2.5489 |
5.0859 |
4.2385 |
2.6069 |
3.8345 |
4.4029 |
3.8345 |
3.8345 |
4.4029 |
2.6069 |
3.8345 |
1.7960 |
| 5.1167 |
5.1167 |
| H25 |
3.4128 |
4.0347 |
2.2188 |
2.2188 |
4.3936 |
1.1120 |
2.8206 |
3.5475 |
2.8206 |
3.5475 |
4.2385 |
5.0859 |
2.5489 |
2.5489 |
3.8345 |
2.6069 |
3.8345 |
4.4029 |
3.8345 |
2.6069 |
4.4029 |
3.8345 |
5.1167 |
5.1167 |
| 1.7960 |
| H26 |
4.0347 |
3.4128 |
2.2188 |
2.2188 |
4.3936 |
1.1120 |
3.5475 |
2.8206 |
3.5475 |
2.8206 |
5.0859 |
4.2385 |
2.5489 |
2.5489 |
4.4029 |
3.8345 |
2.6069 |
3.8345 |
4.4029 |
3.8345 |
3.8345 |
2.6069 |
5.1167 |
5.1167 |
1.7960 |
|
Maximum atom distance is 5.1167Å
between atoms H15 and H17.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C2 |
109.547 |
|
C1 |
C7 |
C3 |
109.547 |
|
C1 |
C9 |
C4 |
109.547 |
|
C2 |
C8 |
C4 |
109.547 |
|
C2 |
C10 |
C3 |
109.547 |
|
C3 |
C6 |
C4 |
109.547 |
|
C5 |
C1 |
C7 |
109.434 |
|
C5 |
C1 |
C9 |
109.434 |
|
C5 |
C2 |
C8 |
109.434 |
|
C5 |
C2 |
C10 |
109.434 |
|
C6 |
C3 |
C7 |
109.434 |
|
C6 |
C3 |
C10 |
109.434 |
|
C6 |
C4 |
C8 |
109.434 |
|
C6 |
C4 |
C9 |
109.434 |
|
C7 |
C1 |
C9 |
109.434 |
|
C7 |
C3 |
C10 |
109.434 |
|
C8 |
C2 |
C10 |
109.434 |
|
C8 |
C4 |
C9 |
109.434 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H23 |
109.888 |
|
C1 |
C5 |
H24 |
109.888 |
|
C1 |
C7 |
H19 |
109.888 |
|
C1 |
C7 |
H20 |
109.888 |
|
C1 |
C9 |
H15 |
109.888 |
|
C1 |
C9 |
H16 |
109.888 |
|
C2 |
C5 |
H23 |
109.888 |
|
C2 |
C5 |
H24 |
109.888 |
|
C2 |
C8 |
H21 |
109.888 |
|
C2 |
C8 |
H22 |
109.888 |
|
C2 |
C10 |
H17 |
109.888 |
|
C2 |
C10 |
H18 |
109.888 |
|
C3 |
C6 |
H25 |
109.888 |
|
C3 |
C6 |
H26 |
109.888 |
|
C3 |
C7 |
H19 |
109.888 |
|
C3 |
C7 |
H20 |
109.888 |
|
C3 |
C10 |
H17 |
109.888 |
|
C3 |
C10 |
H18 |
109.888 |
|
C4 |
C6 |
H25 |
109.888 |
|
C4 |
C6 |
H26 |
109.888 |
|
C4 |
C8 |
H21 |
109.888 |
|
C4 |
C8 |
H22 |
109.888 |
|
C4 |
C9 |
H15 |
109.888 |
|
C4 |
C9 |
H16 |
109.888 |
|
C5 |
C1 |
H11 |
109.509 |
|
C5 |
C2 |
H12 |
109.509 |
|
C6 |
C3 |
H13 |
109.509 |
|
C6 |
C4 |
H14 |
109.509 |
|
C7 |
C1 |
H11 |
109.509 |
|
C7 |
C3 |
H13 |
109.509 |
|
C8 |
C2 |
H12 |
109.509 |
|
C8 |
C4 |
H14 |
109.509 |
|
C9 |
C1 |
H11 |
109.509 |
|
C9 |
C4 |
H14 |
109.509 |
|
C10 |
C2 |
H12 |
109.509 |
|
C10 |
C3 |
H13 |
109.509 |
|
H15 |
C9 |
H16 |
107.719 |
|
H17 |
C10 |
H18 |
107.719 |
|
H19 |
C7 |
H20 |
107.719 |
|
H21 |
C8 |
H22 |
107.719 |
|
H23 |
C5 |
H24 |
107.719 |
|
H25 |
C6 |
H26 |
107.719 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.