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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
MP3=FULL/cc-pVDZ
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3012 |
|
0.0000 |
1.3012 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3012 |
|
0.0000 |
-1.3012 |
0.0000 |
| C3 |
-0.0979 |
1.4466 |
0.7729 |
|
1.4466 |
0.7729 |
-0.0979 |
| C4 |
1.3017 |
-0.6386 |
0.7729 |
|
-0.6386 |
0.7729 |
1.3017 |
| C5 |
-1.2039 |
-0.8081 |
0.7729 |
|
-0.8081 |
0.7729 |
-1.2039 |
| C6 |
0.0979 |
1.4466 |
-0.7729 |
|
1.4466 |
-0.7729 |
0.0979 |
| C7 |
-1.3017 |
-0.6386 |
-0.7729 |
|
-0.6386 |
-0.7729 |
-1.3017 |
| C8 |
1.2039 |
-0.8081 |
-0.7729 |
|
-0.8081 |
-0.7729 |
1.2039 |
| H9 |
0.0000 |
0.0000 |
2.4037 |
|
0.0000 |
2.4037 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.4037 |
|
0.0000 |
-2.4037 |
0.0000 |
| H11 |
0.6603 |
2.0813 |
1.2616 |
|
2.0813 |
1.2616 |
0.6603 |
| H12 |
-1.0842 |
1.8644 |
1.0401 |
|
1.8644 |
1.0401 |
-1.0842 |
| H13 |
1.4723 |
-1.6125 |
1.2616 |
|
-1.6125 |
1.2616 |
1.4723 |
| H14 |
2.1568 |
0.0067 |
1.0401 |
|
0.0067 |
1.0401 |
2.1568 |
| H15 |
-2.1326 |
-0.4688 |
1.2616 |
|
-0.4688 |
1.2616 |
-2.1326 |
| H16 |
-1.0725 |
-1.8712 |
1.0401 |
|
-1.8712 |
1.0401 |
-1.0725 |
| H17 |
-0.6603 |
2.0813 |
-1.2616 |
|
2.0813 |
-1.2616 |
-0.6603 |
| H18 |
1.0842 |
1.8644 |
-1.0401 |
|
1.8644 |
-1.0401 |
1.0842 |
| H19 |
-1.4723 |
-1.6125 |
-1.2616 |
|
-1.6125 |
-1.2616 |
-1.4723 |
| H20 |
-2.1568 |
0.0067 |
-1.0401 |
|
0.0067 |
-1.0401 |
-2.1568 |
| H21 |
2.1326 |
-0.4688 |
-1.2616 |
|
-0.4688 |
-1.2616 |
2.1326 |
| H22 |
1.0725 |
-1.8712 |
-1.0401 |
|
-1.8712 |
-1.0401 |
1.0725 |
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 |
| 2.6023 |
1.5432 |
1.5432 |
1.5432 |
2.5306 |
2.5306 |
2.5306 |
1.1025 |
3.7049 |
2.1839 |
2.1725 |
2.1839 |
2.1725 |
2.1839 |
2.1725 |
3.3668 |
3.1832 |
3.3668 |
3.1832 |
3.3668 |
3.1832 |
| C2 |
2.6023 |
| 2.5306 |
2.5306 |
2.5306 |
1.5432 |
1.5432 |
1.5432 |
3.7049 |
1.1025 |
3.3668 |
3.1832 |
3.3668 |
3.1832 |
3.3668 |
3.1832 |
2.1839 |
2.1725 |
2.1839 |
2.1725 |
2.1839 |
2.1725 |
| C3 |
1.5432 |
2.5306 |
| 2.5114 |
2.5114 |
1.5581 |
2.8613 |
3.0278 |
2.1822 |
3.4918 |
1.1029 |
1.1040 |
3.4731 |
2.6885 |
2.8369 |
3.4683 |
2.2041 |
2.2042 |
3.9226 |
3.0983 |
3.5753 |
3.9578 |
| C4 |
1.5432 |
2.5306 |
2.5114 |
| 2.5114 |
2.8613 |
3.0278 |
1.5581 |
2.1822 |
3.4918 |
2.8369 |
3.4683 |
1.1029 |
1.1040 |
3.4731 |
2.6885 |
3.9226 |
3.0983 |
3.5753 |
3.9578 |
2.2041 |
2.2042 |
| C5 |
1.5432 |
2.5306 |
2.5114 |
2.5114 |
| 3.0278 |
1.5581 |
2.8613 |
2.1822 |
3.4918 |
3.4731 |
2.6885 |
2.8369 |
3.4683 |
1.1029 |
1.1040 |
3.5753 |
3.9578 |
2.2041 |
2.2042 |
3.9226 |
3.0983 |
| C6 |
2.5306 |
1.5432 |
1.5581 |
2.8613 |
3.0278 |
| 2.5114 |
2.5114 |
3.4918 |
2.1822 |
2.2041 |
2.2042 |
3.9226 |
3.0983 |
3.5753 |
3.9578 |
1.1029 |
1.1040 |
3.4731 |
2.6885 |
2.8369 |
3.4683 |
| C7 |
2.5306 |
1.5432 |
2.8613 |
3.0278 |
1.5581 |
2.5114 |
| 2.5114 |
3.4918 |
2.1822 |
3.9226 |
3.0983 |
3.5753 |
3.9578 |
2.2041 |
2.2042 |
2.8369 |
3.4683 |
1.1029 |
1.1040 |
3.4731 |
2.6885 |
| C8 |
2.5306 |
1.5432 |
3.0278 |
1.5581 |
2.8613 |
2.5114 |
2.5114 |
| 3.4918 |
2.1822 |
3.5753 |
3.9578 |
2.2041 |
2.2042 |
3.9226 |
3.0983 |
3.4731 |
2.6885 |
2.8369 |
3.4683 |
1.1029 |
1.1040 |
| H9 |
1.1025 |
3.7049 |
2.1822 |
2.1822 |
2.1822 |
3.4918 |
3.4918 |
3.4918 |
| 4.8074 |
2.4642 |
2.5517 |
2.4642 |
2.5517 |
2.4642 |
2.5517 |
4.2664 |
4.0634 |
4.2664 |
4.0634 |
4.2664 |
4.0634 |
| H10 |
3.7049 |
1.1025 |
3.4918 |
3.4918 |
3.4918 |
2.1822 |
2.1822 |
2.1822 |
4.8074 |
| 4.2664 |
4.0634 |
4.2664 |
4.0634 |
4.2664 |
4.0634 |
2.4642 |
2.5517 |
2.4642 |
2.5517 |
2.4642 |
2.5517 |
| H11 |
2.1839 |
3.3668 |
1.1029 |
2.8369 |
3.4731 |
2.2041 |
3.9226 |
3.5753 |
2.4642 |
4.2664 |
| 1.7719 |
3.7820 |
2.5676 |
3.7820 |
4.3214 |
2.8478 |
2.3504 |
4.9557 |
4.1877 |
3.8778 |
4.5924 |
| H12 |
2.1725 |
3.1832 |
1.1040 |
3.4683 |
2.6885 |
2.2042 |
3.0983 |
3.9578 |
2.5517 |
4.0634 |
1.7719 |
| 4.3214 |
3.7357 |
2.5676 |
3.7357 |
2.3504 |
3.0048 |
4.1877 |
2.9880 |
4.5924 |
4.7889 |
| H13 |
2.1839 |
3.3668 |
3.4731 |
1.1029 |
2.8369 |
3.9226 |
3.5753 |
2.2041 |
2.4642 |
4.2664 |
3.7820 |
4.3214 |
| 1.7719 |
3.7820 |
2.5676 |
4.9557 |
4.1877 |
3.8778 |
4.5924 |
2.8478 |
2.3504 |
| H14 |
2.1725 |
3.1832 |
2.6885 |
1.1040 |
3.4683 |
3.0983 |
3.9578 |
2.2042 |
2.5517 |
4.0634 |
2.5676 |
3.7357 |
1.7719 |
| 4.3214 |
3.7357 |
4.1877 |
2.9880 |
4.5924 |
4.7889 |
2.3504 |
3.0048 |
| H15 |
2.1839 |
3.3668 |
2.8369 |
3.4731 |
1.1029 |
3.5753 |
2.2041 |
3.9226 |
2.4642 |
4.2664 |
3.7820 |
2.5676 |
3.7820 |
4.3214 |
| 1.7719 |
3.8778 |
4.5924 |
2.8478 |
2.3504 |
4.9557 |
4.1877 |
| H16 |
2.1725 |
3.1832 |
3.4683 |
2.6885 |
1.1040 |
3.9578 |
2.2042 |
3.0983 |
2.5517 |
4.0634 |
4.3214 |
3.7357 |
2.5676 |
3.7357 |
1.7719 |
| 4.5924 |
4.7889 |
2.3504 |
3.0048 |
4.1877 |
2.9880 |
| H17 |
3.3668 |
2.1839 |
2.2041 |
3.9226 |
3.5753 |
1.1029 |
2.8369 |
3.4731 |
4.2664 |
2.4642 |
2.8478 |
2.3504 |
4.9557 |
4.1877 |
3.8778 |
4.5924 |
| 1.7719 |
3.7820 |
2.5676 |
3.7820 |
4.3214 |
| H18 |
3.1832 |
2.1725 |
2.2042 |
3.0983 |
3.9578 |
1.1040 |
3.4683 |
2.6885 |
4.0634 |
2.5517 |
2.3504 |
3.0048 |
4.1877 |
2.9880 |
4.5924 |
4.7889 |
1.7719 |
| 4.3214 |
3.7357 |
2.5676 |
3.7357 |
| H19 |
3.3668 |
2.1839 |
3.9226 |
3.5753 |
2.2041 |
3.4731 |
1.1029 |
2.8369 |
4.2664 |
2.4642 |
4.9557 |
4.1877 |
3.8778 |
4.5924 |
2.8478 |
2.3504 |
3.7820 |
4.3214 |
| 1.7719 |
3.7820 |
2.5676 |
| H20 |
3.1832 |
2.1725 |
3.0983 |
3.9578 |
2.2042 |
2.6885 |
1.1040 |
3.4683 |
4.0634 |
2.5517 |
4.1877 |
2.9880 |
4.5924 |
4.7889 |
2.3504 |
3.0048 |
2.5676 |
3.7357 |
1.7719 |
| 4.3214 |
3.7357 |
| H21 |
3.3668 |
2.1839 |
3.5753 |
2.2041 |
3.9226 |
2.8369 |
3.4731 |
1.1029 |
4.2664 |
2.4642 |
3.8778 |
4.5924 |
2.8478 |
2.3504 |
4.9557 |
4.1877 |
3.7820 |
2.5676 |
3.7820 |
4.3214 |
| 1.7719 |
| H22 |
3.1832 |
2.1725 |
3.9578 |
2.2042 |
3.0983 |
3.4683 |
2.6885 |
1.1040 |
4.0634 |
2.5517 |
4.5924 |
4.7889 |
2.3504 |
3.0048 |
4.1877 |
2.9880 |
4.3214 |
3.7357 |
2.5676 |
3.7357 |
1.7719 |
|
Maximum atom distance is 4.9557Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.370 |
|
C1 |
C4 |
C8 |
109.370 |
|
C1 |
C5 |
C7 |
109.370 |
|
C2 |
C6 |
C3 |
109.370 |
|
C2 |
C7 |
C5 |
109.370 |
|
C2 |
C8 |
C4 |
109.370 |
|
C3 |
C1 |
C4 |
108.918 |
|
C3 |
C1 |
C5 |
108.918 |
|
C4 |
C1 |
C5 |
108.918 |
|
C6 |
C2 |
C7 |
108.918 |
|
C6 |
C2 |
C8 |
108.918 |
|
C7 |
C2 |
C8 |
108.918 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
110.132 |
|
C1 |
C3 |
H12 |
109.182 |
|
C1 |
C4 |
H13 |
110.132 |
|
C1 |
C4 |
H14 |
109.182 |
|
C1 |
C5 |
H15 |
110.132 |
|
C1 |
C5 |
H17 |
69.697 |
|
C2 |
C6 |
H17 |
110.132 |
|
C2 |
C6 |
H18 |
109.182 |
|
C2 |
C7 |
H19 |
110.132 |
|
C2 |
C7 |
H20 |
109.182 |
|
C2 |
C8 |
H21 |
110.132 |
|
C2 |
C8 |
H22 |
109.182 |
|
C3 |
C1 |
H9 |
110.019 |
|
C3 |
C6 |
H17 |
110.685 |
|
C3 |
C6 |
H18 |
110.628 |
|
C4 |
C1 |
H9 |
110.019 |
|
C4 |
C8 |
H21 |
110.685 |
|
C4 |
C8 |
H22 |
110.628 |
|
C5 |
C1 |
H9 |
110.019 |
|
C5 |
C7 |
H19 |
110.685 |
|
C5 |
C7 |
H20 |
110.628 |
|
C6 |
C2 |
H10 |
110.019 |
|
C6 |
C3 |
H11 |
110.685 |
|
C6 |
C3 |
H12 |
110.628 |
|
C7 |
C2 |
H10 |
110.019 |
|
C7 |
C5 |
H15 |
110.685 |
|
C7 |
C5 |
H16 |
110.628 |
|
C8 |
C2 |
H10 |
110.019 |
|
C8 |
C4 |
H13 |
110.685 |
|
C8 |
C4 |
H14 |
110.628 |
|
H11 |
C3 |
H12 |
106.807 |
|
H13 |
C4 |
H14 |
106.807 |
|
H15 |
C5 |
H16 |
106.807 |
|
H17 |
C6 |
H18 |
106.807 |
|
H19 |
C7 |
H20 |
106.807 |
|
H21 |
C8 |
H22 |
106.807 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.