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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
B3LYP/SDD
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3059 |
|
1.3059 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3059 |
|
-1.3059 |
0.0000 |
0.0000 |
| C3 |
-0.0239 |
1.4602 |
0.7833 |
|
0.7833 |
1.4178 |
0.3502 |
| C4 |
1.2766 |
-0.7094 |
0.7833 |
|
0.7833 |
-1.0122 |
1.0528 |
| C5 |
-1.2527 |
-0.7508 |
0.7833 |
|
0.7833 |
-0.4056 |
-1.4030 |
| C6 |
0.0239 |
1.4602 |
-0.7833 |
|
-0.7833 |
1.4056 |
0.3965 |
| C7 |
-1.2766 |
-0.7094 |
-0.7833 |
|
-0.7833 |
-0.3594 |
-1.4155 |
| C8 |
1.2527 |
-0.7508 |
-0.7833 |
|
-0.7833 |
-1.0462 |
1.0190 |
| H9 |
0.0000 |
0.0000 |
2.4058 |
|
2.4058 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.4058 |
|
-2.4058 |
0.0000 |
0.0000 |
| H11 |
0.8295 |
2.0154 |
1.1970 |
|
1.1970 |
1.7363 |
1.3172 |
| H12 |
-0.9326 |
1.9632 |
1.1430 |
|
1.1430 |
2.1364 |
-0.3997 |
| H13 |
1.3307 |
-1.7260 |
1.1970 |
|
1.1970 |
-2.0089 |
0.8451 |
| H14 |
2.1665 |
-0.1739 |
1.1430 |
|
1.1430 |
-0.7220 |
2.0500 |
| H15 |
-2.1601 |
-0.2894 |
1.1970 |
|
1.1970 |
0.2726 |
-2.1623 |
| H16 |
-1.2338 |
-1.7893 |
1.1430 |
|
1.1430 |
-1.4143 |
-1.6503 |
| H17 |
-0.8295 |
2.0154 |
-1.1970 |
|
-1.1970 |
2.1605 |
-0.2866 |
| H18 |
0.9326 |
1.9632 |
-1.1430 |
|
-1.1430 |
1.6595 |
1.4036 |
| H19 |
-1.3307 |
-1.7260 |
-1.1970 |
|
-1.1970 |
-1.3284 |
-1.7277 |
| H20 |
-2.1665 |
-0.1739 |
-1.1430 |
|
-1.1430 |
0.3858 |
-2.1389 |
| H21 |
2.1601 |
-0.2894 |
-1.1970 |
|
-1.1970 |
-0.8320 |
2.0143 |
| H22 |
1.2338 |
-1.7893 |
-1.1430 |
|
-1.1430 |
-2.0453 |
0.7353 |
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 |
| 2.6118 |
1.5511 |
1.5511 |
1.5511 |
2.5490 |
2.5490 |
2.5490 |
1.0998 |
3.7117 |
2.1821 |
2.1796 |
2.1821 |
2.1796 |
2.1821 |
2.1796 |
3.3188 |
3.2743 |
3.3188 |
3.2743 |
3.3188 |
3.2743 |
| C2 |
2.6118 |
| 2.5490 |
2.5490 |
2.5490 |
1.5511 |
1.5511 |
1.5511 |
3.7117 |
1.0998 |
3.3188 |
3.2743 |
3.3188 |
3.2743 |
3.3188 |
3.2743 |
2.1821 |
2.1796 |
2.1821 |
2.1796 |
2.1821 |
2.1796 |
| C3 |
1.5511 |
2.5490 |
| 2.5296 |
2.5296 |
1.5673 |
2.9548 |
2.9954 |
2.1830 |
3.5075 |
1.0989 |
1.0991 |
3.4869 |
2.7564 |
2.7921 |
3.4861 |
2.2088 |
2.2087 |
3.9726 |
3.3123 |
3.4282 |
3.9814 |
| C4 |
1.5511 |
2.5490 |
2.5296 |
| 2.5296 |
2.9548 |
2.9954 |
1.5673 |
2.1830 |
3.5075 |
2.7921 |
3.4861 |
1.0989 |
1.0991 |
3.4869 |
2.7564 |
3.9726 |
3.3123 |
3.4282 |
3.9814 |
2.2088 |
2.2087 |
| C5 |
1.5511 |
2.5490 |
2.5296 |
2.5296 |
| 2.9954 |
1.5673 |
2.9548 |
2.1830 |
3.5075 |
3.4869 |
2.7564 |
2.7921 |
3.4861 |
1.0989 |
1.0991 |
3.4282 |
3.9814 |
2.2088 |
2.2087 |
3.9726 |
3.3123 |
| C6 |
2.5490 |
1.5511 |
1.5673 |
2.9548 |
2.9954 |
| 2.5296 |
2.5296 |
3.5075 |
2.1830 |
2.2088 |
2.2087 |
3.9726 |
3.3123 |
3.4282 |
3.9814 |
1.0989 |
1.0991 |
3.4869 |
2.7564 |
2.7921 |
3.4861 |
| C7 |
2.5490 |
1.5511 |
2.9548 |
2.9954 |
1.5673 |
2.5296 |
| 2.5296 |
3.5075 |
2.1830 |
3.9726 |
3.3123 |
3.4282 |
3.9814 |
2.2088 |
2.2087 |
2.7921 |
3.4861 |
1.0989 |
1.0991 |
3.4869 |
2.7564 |
| C8 |
2.5490 |
1.5511 |
2.9954 |
1.5673 |
2.9548 |
2.5296 |
2.5296 |
| 3.5075 |
2.1830 |
3.4282 |
3.9814 |
2.2088 |
2.2087 |
3.9726 |
3.3123 |
3.4869 |
2.7564 |
2.7921 |
3.4861 |
1.0989 |
1.0991 |
| H9 |
1.0998 |
3.7117 |
2.1830 |
2.1830 |
2.1830 |
3.5075 |
3.5075 |
3.5075 |
| 4.8115 |
2.4922 |
2.5137 |
2.4922 |
2.5137 |
2.4922 |
2.5137 |
4.2107 |
4.1614 |
4.2107 |
4.1614 |
4.2107 |
4.1614 |
| H10 |
3.7117 |
1.0998 |
3.5075 |
3.5075 |
3.5075 |
2.1830 |
2.1830 |
2.1830 |
4.8115 |
| 4.2107 |
4.1614 |
4.2107 |
4.1614 |
4.2107 |
4.1614 |
2.4922 |
2.5137 |
2.4922 |
2.5137 |
2.4922 |
2.5137 |
| H11 |
2.1821 |
3.3188 |
1.0989 |
2.7921 |
3.4869 |
2.2088 |
3.9726 |
3.4282 |
2.4922 |
4.2107 |
| 1.7637 |
3.7749 |
2.5658 |
3.7749 |
4.3285 |
2.9126 |
2.3428 |
4.9392 |
4.3868 |
3.5796 |
4.4849 |
| H12 |
2.1796 |
3.2743 |
1.0991 |
3.4861 |
2.7564 |
2.2087 |
3.3123 |
3.9814 |
2.5137 |
4.1614 |
1.7637 |
| 4.3285 |
3.7645 |
2.5658 |
3.7645 |
2.3428 |
2.9504 |
4.3868 |
3.3638 |
4.4849 |
4.8990 |
| H13 |
2.1821 |
3.3188 |
3.4869 |
1.0989 |
2.7921 |
3.9726 |
3.4282 |
2.2088 |
2.4922 |
4.2107 |
3.7749 |
4.3285 |
| 1.7637 |
3.7749 |
2.5658 |
4.9392 |
4.3868 |
3.5796 |
4.4849 |
2.9126 |
2.3428 |
| H14 |
2.1796 |
3.2743 |
2.7564 |
1.0991 |
3.4861 |
3.3123 |
3.9814 |
2.2087 |
2.5137 |
4.1614 |
2.5658 |
3.7645 |
1.7637 |
| 4.3285 |
3.7645 |
4.3868 |
3.3638 |
4.4849 |
4.8990 |
2.3428 |
2.9504 |
| H15 |
2.1821 |
3.3188 |
2.7921 |
3.4869 |
1.0989 |
3.4282 |
2.2088 |
3.9726 |
2.4922 |
4.2107 |
3.7749 |
2.5658 |
3.7749 |
4.3285 |
| 1.7637 |
3.5796 |
4.4849 |
2.9126 |
2.3428 |
4.9392 |
4.3868 |
| H16 |
2.1796 |
3.2743 |
3.4861 |
2.7564 |
1.0991 |
3.9814 |
2.2087 |
3.3123 |
2.5137 |
4.1614 |
4.3285 |
3.7645 |
2.5658 |
3.7645 |
1.7637 |
| 4.4849 |
4.8990 |
2.3428 |
2.9504 |
4.3868 |
3.3638 |
| H17 |
3.3188 |
2.1821 |
2.2088 |
3.9726 |
3.4282 |
1.0989 |
2.7921 |
3.4869 |
4.2107 |
2.4922 |
2.9126 |
2.3428 |
4.9392 |
4.3868 |
3.5796 |
4.4849 |
| 1.7637 |
3.7749 |
2.5658 |
3.7749 |
4.3285 |
| H18 |
3.2743 |
2.1796 |
2.2087 |
3.3123 |
3.9814 |
1.0991 |
3.4861 |
2.7564 |
4.1614 |
2.5137 |
2.3428 |
2.9504 |
4.3868 |
3.3638 |
4.4849 |
4.8990 |
1.7637 |
| 4.3285 |
3.7645 |
2.5658 |
3.7645 |
| H19 |
3.3188 |
2.1821 |
3.9726 |
3.4282 |
2.2088 |
3.4869 |
1.0989 |
2.7921 |
4.2107 |
2.4922 |
4.9392 |
4.3868 |
3.5796 |
4.4849 |
2.9126 |
2.3428 |
3.7749 |
4.3285 |
| 1.7637 |
3.7749 |
2.5658 |
| H20 |
3.2743 |
2.1796 |
3.3123 |
3.9814 |
2.2087 |
2.7564 |
1.0991 |
3.4861 |
4.1614 |
2.5137 |
4.3868 |
3.3638 |
4.4849 |
4.8990 |
2.3428 |
2.9504 |
2.5658 |
3.7645 |
1.7637 |
| 4.3285 |
3.7645 |
| H21 |
3.3188 |
2.1821 |
3.4282 |
2.2088 |
3.9726 |
2.7921 |
3.4869 |
1.0989 |
4.2107 |
2.4922 |
3.5796 |
4.4849 |
2.9126 |
2.3428 |
4.9392 |
4.3868 |
3.7749 |
2.5658 |
3.7749 |
4.3285 |
| 1.7637 |
| H22 |
3.2743 |
2.1796 |
3.9814 |
2.2087 |
3.3123 |
3.4861 |
2.7564 |
1.0991 |
4.1614 |
2.5137 |
4.4849 |
4.8990 |
2.3428 |
2.9504 |
4.3868 |
3.3638 |
4.3285 |
3.7645 |
2.5658 |
3.7645 |
1.7637 |
|
Maximum atom distance is 4.9392Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.652 |
|
C1 |
C4 |
C8 |
109.652 |
|
C1 |
C5 |
C7 |
109.652 |
|
C2 |
C6 |
C3 |
109.652 |
|
C2 |
C7 |
C5 |
109.652 |
|
C2 |
C8 |
C4 |
109.652 |
|
C3 |
C1 |
C4 |
109.251 |
|
C3 |
C1 |
C5 |
109.251 |
|
C4 |
C1 |
C5 |
109.251 |
|
C6 |
C2 |
C7 |
109.251 |
|
C6 |
C2 |
C8 |
109.251 |
|
C7 |
C2 |
C8 |
109.251 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.679 |
|
C1 |
C3 |
H12 |
109.465 |
|
C1 |
C4 |
H13 |
109.679 |
|
C1 |
C4 |
H14 |
109.465 |
|
C1 |
C5 |
H15 |
109.679 |
|
C1 |
C5 |
H17 |
72.804 |
|
C2 |
C6 |
H17 |
109.679 |
|
C2 |
C6 |
H18 |
109.465 |
|
C2 |
C7 |
H19 |
109.679 |
|
C2 |
C7 |
H20 |
109.465 |
|
C2 |
C8 |
H21 |
109.679 |
|
C2 |
C8 |
H22 |
109.465 |
|
C3 |
C1 |
H9 |
109.691 |
|
C3 |
C6 |
H17 |
110.646 |
|
C3 |
C6 |
H18 |
110.631 |
|
C4 |
C1 |
H9 |
109.690 |
|
C4 |
C8 |
H21 |
110.646 |
|
C4 |
C8 |
H22 |
110.631 |
|
C5 |
C1 |
H9 |
109.690 |
|
C5 |
C7 |
H19 |
110.646 |
|
C5 |
C7 |
H20 |
110.631 |
|
C6 |
C2 |
H10 |
109.691 |
|
C6 |
C3 |
H11 |
110.646 |
|
C6 |
C3 |
H12 |
110.631 |
|
C7 |
C2 |
H10 |
109.690 |
|
C7 |
C5 |
H15 |
110.646 |
|
C7 |
C5 |
H16 |
110.631 |
|
C8 |
C2 |
H10 |
109.690 |
|
C8 |
C4 |
H13 |
110.646 |
|
C8 |
C4 |
H14 |
110.631 |
|
H11 |
C3 |
H12 |
106.719 |
|
H13 |
C4 |
H14 |
106.719 |
|
H15 |
C5 |
H16 |
106.719 |
|
H17 |
C6 |
H18 |
106.719 |
|
H19 |
C7 |
H20 |
106.719 |
|
H21 |
C8 |
H22 |
106.719 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.