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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 C8H14 (Bicyclo[2.2.2]octane)
1A1' D3H
1910171554
InChI=1S/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2/t7-,8+ INChIKey=GPRLTFBKWDERLU-OCAPTIKFSA-N
B3PW91/6-31G**
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2940 |
|
0.0000 |
-1.2940 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2940 |
|
-0.0000 |
1.2940 |
-0.0000 |
| C3 |
-0.0386 |
1.4454 |
0.7750 |
|
1.4454 |
-0.7750 |
-0.0386 |
| C4 |
1.2711 |
-0.6893 |
0.7750 |
|
-0.6893 |
-0.7750 |
1.2711 |
| C5 |
-1.2325 |
-0.7562 |
0.7750 |
|
-0.7562 |
-0.7750 |
-1.2325 |
| C6 |
0.0386 |
1.4454 |
-0.7750 |
|
1.4454 |
0.7750 |
0.0386 |
| C7 |
-1.2711 |
-0.6893 |
-0.7750 |
|
-0.6893 |
0.7750 |
-1.2711 |
| C8 |
1.2325 |
-0.7562 |
-0.7750 |
|
-0.7562 |
0.7750 |
1.2325 |
| H9 |
0.0000 |
0.0000 |
2.3909 |
|
0.0000 |
-2.3909 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3909 |
|
-0.0000 |
2.3909 |
-0.0000 |
| H11 |
0.7916 |
2.0171 |
1.2062 |
|
2.0171 |
-1.2062 |
0.7916 |
| H12 |
-0.9601 |
1.9314 |
1.1181 |
|
1.9314 |
-1.1181 |
-0.9601 |
| H13 |
1.3510 |
-1.6941 |
1.2062 |
|
-1.6941 |
-1.2062 |
1.3510 |
| H14 |
2.1527 |
-0.1342 |
1.1181 |
|
-0.1342 |
-1.1181 |
2.1527 |
| H15 |
-2.1426 |
-0.3230 |
1.2062 |
|
-0.3230 |
-1.2062 |
-2.1426 |
| H16 |
-1.1926 |
-1.7972 |
1.1181 |
|
-1.7972 |
-1.1181 |
-1.1926 |
| H17 |
-0.7916 |
2.0171 |
-1.2062 |
|
2.0171 |
1.2062 |
-0.7916 |
| H18 |
0.9601 |
1.9314 |
-1.1181 |
|
1.9314 |
1.1181 |
0.9601 |
| H19 |
-1.3510 |
-1.6941 |
-1.2062 |
|
-1.6941 |
1.2062 |
-1.3510 |
| H20 |
-2.1527 |
-0.1342 |
-1.1181 |
|
-0.1342 |
1.1181 |
-2.1527 |
| H21 |
2.1426 |
-0.3230 |
-1.2062 |
|
-0.3230 |
1.2062 |
2.1426 |
| H22 |
1.1926 |
-1.7972 |
-1.1181 |
|
-1.7972 |
1.1181 |
1.1926 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
H21 |
H22 |
| C1 |
| 2.5881 |
1.5363 |
1.5363 |
1.5363 |
2.5242 |
2.5242 |
2.5242 |
1.0969 |
3.6849 |
2.1686 |
2.1640 |
2.1686 |
2.1640 |
2.1686 |
2.1640 |
3.3086 |
3.2358 |
3.3086 |
3.2358 |
3.3086 |
3.2358 |
| C2 |
2.5881 |
| 2.5242 |
2.5242 |
2.5242 |
1.5363 |
1.5363 |
1.5363 |
3.6849 |
1.0969 |
3.3086 |
3.2358 |
3.3086 |
3.2358 |
3.3086 |
3.2358 |
2.1686 |
2.1640 |
2.1686 |
2.1640 |
2.1686 |
2.1640 |
| C3 |
1.5363 |
2.5242 |
| 2.5044 |
2.5044 |
1.5519 |
2.9117 |
2.9774 |
2.1684 |
3.4804 |
1.0964 |
1.0968 |
3.4603 |
2.7230 |
2.7821 |
3.4589 |
2.1952 |
2.1948 |
3.9375 |
3.2478 |
3.4366 |
3.9514 |
| C4 |
1.5363 |
2.5242 |
2.5044 |
| 2.5044 |
2.9117 |
2.9774 |
1.5519 |
2.1684 |
3.4804 |
2.7821 |
3.4589 |
1.0964 |
1.0968 |
3.4603 |
2.7230 |
3.9375 |
3.2478 |
3.4366 |
3.9514 |
2.1952 |
2.1948 |
| C5 |
1.5363 |
2.5242 |
2.5044 |
2.5044 |
| 2.9774 |
1.5519 |
2.9117 |
2.1684 |
3.4804 |
3.4603 |
2.7230 |
2.7821 |
3.4589 |
1.0964 |
1.0968 |
3.4366 |
3.9514 |
2.1952 |
2.1948 |
3.9375 |
3.2478 |
| C6 |
2.5242 |
1.5363 |
1.5519 |
2.9117 |
2.9774 |
| 2.5044 |
2.5044 |
3.4804 |
2.1684 |
2.1952 |
2.1948 |
3.9375 |
3.2478 |
3.4366 |
3.9514 |
1.0964 |
1.0968 |
3.4603 |
2.7230 |
2.7821 |
3.4589 |
| C7 |
2.5242 |
1.5363 |
2.9117 |
2.9774 |
1.5519 |
2.5044 |
| 2.5044 |
3.4804 |
2.1684 |
3.9375 |
3.2478 |
3.4366 |
3.9514 |
2.1952 |
2.1948 |
2.7821 |
3.4589 |
1.0964 |
1.0968 |
3.4603 |
2.7230 |
| C8 |
2.5242 |
1.5363 |
2.9774 |
1.5519 |
2.9117 |
2.5044 |
2.5044 |
| 3.4804 |
2.1684 |
3.4366 |
3.9514 |
2.1952 |
2.1948 |
3.9375 |
3.2478 |
3.4603 |
2.7230 |
2.7821 |
3.4589 |
1.0964 |
1.0968 |
| H9 |
1.0969 |
3.6849 |
2.1684 |
2.1684 |
2.1684 |
3.4804 |
3.4804 |
3.4804 |
| 4.7818 |
2.4695 |
2.5044 |
2.4695 |
2.5044 |
2.4695 |
2.5044 |
4.1993 |
4.1189 |
4.1993 |
4.1189 |
4.1993 |
4.1189 |
| H10 |
3.6849 |
1.0969 |
3.4804 |
3.4804 |
3.4804 |
2.1684 |
2.1684 |
2.1684 |
4.7818 |
| 4.1993 |
4.1189 |
4.1993 |
4.1189 |
4.1993 |
4.1189 |
2.4695 |
2.5044 |
2.4695 |
2.5044 |
2.4695 |
2.5044 |
| H11 |
2.1686 |
3.3086 |
1.0964 |
2.7821 |
3.4603 |
2.1952 |
3.9375 |
3.4366 |
2.4695 |
4.1993 |
| 1.7561 |
3.7531 |
2.5472 |
3.7531 |
4.3004 |
2.8856 |
2.3320 |
4.9177 |
4.3243 |
3.6223 |
4.4846 |
| H12 |
2.1640 |
3.2358 |
1.0968 |
3.4589 |
2.7230 |
2.1948 |
3.2478 |
3.9514 |
2.5044 |
4.1189 |
1.7561 |
| 4.3004 |
3.7358 |
2.5472 |
3.7358 |
2.3320 |
2.9475 |
4.3243 |
3.2695 |
4.4846 |
4.8514 |
| H13 |
2.1686 |
3.3086 |
3.4603 |
1.0964 |
2.7821 |
3.9375 |
3.4366 |
2.1952 |
2.4695 |
4.1993 |
3.7531 |
4.3004 |
| 1.7561 |
3.7531 |
2.5472 |
4.9177 |
4.3243 |
3.6223 |
4.4846 |
2.8856 |
2.3320 |
| H14 |
2.1640 |
3.2358 |
2.7230 |
1.0968 |
3.4589 |
3.2478 |
3.9514 |
2.1948 |
2.5044 |
4.1189 |
2.5472 |
3.7358 |
1.7561 |
| 4.3004 |
3.7358 |
4.3243 |
3.2695 |
4.4846 |
4.8514 |
2.3320 |
2.9475 |
| H15 |
2.1686 |
3.3086 |
2.7821 |
3.4603 |
1.0964 |
3.4366 |
2.1952 |
3.9375 |
2.4695 |
4.1993 |
3.7531 |
2.5472 |
3.7531 |
4.3004 |
| 1.7561 |
3.6223 |
4.4846 |
2.8856 |
2.3320 |
4.9177 |
4.3243 |
| H16 |
2.1640 |
3.2358 |
3.4589 |
2.7230 |
1.0968 |
3.9514 |
2.1948 |
3.2478 |
2.5044 |
4.1189 |
4.3004 |
3.7358 |
2.5472 |
3.7358 |
1.7561 |
| 4.4846 |
4.8514 |
2.3320 |
2.9475 |
4.3243 |
3.2695 |
| H17 |
3.3086 |
2.1686 |
2.1952 |
3.9375 |
3.4366 |
1.0964 |
2.7821 |
3.4603 |
4.1993 |
2.4695 |
2.8856 |
2.3320 |
4.9177 |
4.3243 |
3.6223 |
4.4846 |
| 1.7561 |
3.7531 |
2.5472 |
3.7531 |
4.3004 |
| H18 |
3.2358 |
2.1640 |
2.1948 |
3.2478 |
3.9514 |
1.0968 |
3.4589 |
2.7230 |
4.1189 |
2.5044 |
2.3320 |
2.9475 |
4.3243 |
3.2695 |
4.4846 |
4.8514 |
1.7561 |
| 4.3004 |
3.7358 |
2.5472 |
3.7358 |
| H19 |
3.3086 |
2.1686 |
3.9375 |
3.4366 |
2.1952 |
3.4603 |
1.0964 |
2.7821 |
4.1993 |
2.4695 |
4.9177 |
4.3243 |
3.6223 |
4.4846 |
2.8856 |
2.3320 |
3.7531 |
4.3004 |
| 1.7561 |
3.7531 |
2.5472 |
| H20 |
3.2358 |
2.1640 |
3.2478 |
3.9514 |
2.1948 |
2.7230 |
1.0968 |
3.4589 |
4.1189 |
2.5044 |
4.3243 |
3.2695 |
4.4846 |
4.8514 |
2.3320 |
2.9475 |
2.5472 |
3.7358 |
1.7561 |
| 4.3004 |
3.7358 |
| H21 |
3.3086 |
2.1686 |
3.4366 |
2.1952 |
3.9375 |
2.7821 |
3.4603 |
1.0964 |
4.1993 |
2.4695 |
3.6223 |
4.4846 |
2.8856 |
2.3320 |
4.9177 |
4.3243 |
3.7531 |
2.5472 |
3.7531 |
4.3004 |
| 1.7561 |
| H22 |
3.2358 |
2.1640 |
3.9514 |
2.1948 |
3.2478 |
3.4589 |
2.7230 |
1.0968 |
4.1189 |
2.5044 |
4.4846 |
4.8514 |
2.3320 |
2.9475 |
4.3243 |
3.2695 |
4.3004 |
3.7358 |
2.5472 |
3.7358 |
1.7561 |
|
Maximum atom distance is 4.9177Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.645 |
|
C1 |
C4 |
C8 |
109.645 |
|
C1 |
C5 |
C7 |
109.645 |
|
C2 |
C6 |
C3 |
109.645 |
|
C2 |
C7 |
C5 |
109.645 |
|
C2 |
C8 |
C4 |
109.645 |
|
C3 |
C1 |
C4 |
109.194 |
|
C3 |
C1 |
C5 |
109.194 |
|
C4 |
C1 |
C5 |
109.194 |
|
C6 |
C2 |
C7 |
109.194 |
|
C6 |
C2 |
C8 |
109.194 |
|
C7 |
C2 |
C8 |
109.194 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.792 |
|
C1 |
C3 |
H12 |
109.406 |
|
C1 |
C4 |
H13 |
109.792 |
|
C1 |
C4 |
H14 |
109.406 |
|
C1 |
C5 |
H15 |
109.792 |
|
C1 |
C5 |
H17 |
72.223 |
|
C2 |
C6 |
H17 |
109.792 |
|
C2 |
C6 |
H18 |
109.406 |
|
C2 |
C7 |
H19 |
109.792 |
|
C2 |
C7 |
H20 |
109.406 |
|
C2 |
C8 |
H21 |
109.792 |
|
C2 |
C8 |
H22 |
109.406 |
|
C3 |
C1 |
H9 |
109.747 |
|
C3 |
C6 |
H17 |
110.803 |
|
C3 |
C6 |
H18 |
110.749 |
|
C4 |
C1 |
H9 |
109.747 |
|
C4 |
C8 |
H21 |
110.803 |
|
C4 |
C8 |
H22 |
110.749 |
|
C5 |
C1 |
H9 |
109.747 |
|
C5 |
C7 |
H19 |
110.803 |
|
C5 |
C7 |
H20 |
110.749 |
|
C6 |
C2 |
H10 |
109.747 |
|
C6 |
C3 |
H11 |
110.803 |
|
C6 |
C3 |
H12 |
110.749 |
|
C7 |
C2 |
H10 |
109.747 |
|
C7 |
C5 |
H15 |
110.803 |
|
C7 |
C5 |
H16 |
110.749 |
|
C8 |
C2 |
H10 |
109.747 |
|
C8 |
C4 |
H13 |
110.803 |
|
C8 |
C4 |
H14 |
110.749 |
|
H11 |
C3 |
H12 |
106.389 |
|
H13 |
C4 |
H14 |
106.389 |
|
H15 |
C5 |
H16 |
106.389 |
|
H17 |
C6 |
H18 |
106.389 |
|
H19 |
C7 |
H20 |
106.389 |
|
H21 |
C8 |
H22 |
106.389 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.