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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
MP2/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 |
1.2978 |
|
1.2978 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2978 |
|
-1.2978 |
0.0000 |
0.0000 |
| C3 |
-0.1208 |
1.4403 |
0.7674 |
|
0.7674 |
-1.0260 |
1.0179 |
| C4 |
1.3077 |
-0.6155 |
0.7674 |
|
0.7674 |
1.3946 |
0.3796 |
| C5 |
-1.1869 |
-0.8248 |
0.7674 |
|
0.7674 |
-0.3685 |
-1.3975 |
| C6 |
0.1208 |
1.4403 |
-0.7674 |
|
-0.7674 |
-0.8421 |
1.1746 |
| C7 |
-1.3077 |
-0.6155 |
-0.7674 |
|
-0.7674 |
-0.5962 |
-1.3166 |
| C8 |
1.1869 |
-0.8248 |
-0.7674 |
|
-0.7674 |
1.4383 |
0.1420 |
| H9 |
0.0000 |
0.0000 |
2.4023 |
|
2.4023 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.4023 |
|
-2.4023 |
0.0000 |
0.0000 |
| H11 |
0.6046 |
2.0985 |
1.2775 |
|
1.2775 |
-0.9008 |
1.9894 |
| H12 |
-1.1275 |
1.8313 |
1.0041 |
|
1.0041 |
-2.0459 |
0.6627 |
| H13 |
1.5150 |
-1.5729 |
1.2775 |
|
1.2775 |
2.1733 |
-0.2146 |
| H14 |
2.1497 |
0.0608 |
1.0041 |
|
1.0041 |
1.5969 |
1.4405 |
| H15 |
-2.1197 |
-0.5256 |
1.2775 |
|
1.2775 |
-1.2725 |
-1.7748 |
| H16 |
-1.0222 |
-1.8921 |
1.0041 |
|
1.0041 |
0.4491 |
-2.1032 |
| H17 |
-0.6046 |
2.0985 |
-1.2775 |
|
-1.2775 |
-1.8212 |
1.2052 |
| H18 |
1.1275 |
1.8313 |
-1.0041 |
|
-1.0041 |
-0.3295 |
2.1252 |
| H19 |
-1.5150 |
-1.5729 |
-1.2775 |
|
-1.2775 |
-0.1331 |
-2.1798 |
| H20 |
-2.1497 |
0.0608 |
-1.0041 |
|
-1.0041 |
-1.6757 |
-1.3480 |
| H21 |
2.1197 |
-0.5256 |
-1.2775 |
|
-1.2775 |
1.9543 |
0.9747 |
| H22 |
1.0222 |
-1.8921 |
-1.0041 |
|
-1.0041 |
2.0052 |
-0.7772 |
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 |
| 2.5955 |
1.5396 |
1.5396 |
1.5396 |
2.5206 |
2.5206 |
2.5206 |
1.1046 |
3.7001 |
2.1840 |
2.1705 |
2.1840 |
2.1705 |
2.1840 |
2.1705 |
3.3766 |
3.1502 |
3.3766 |
3.1502 |
3.3766 |
3.1502 |
| C2 |
2.5955 |
| 2.5206 |
2.5206 |
2.5206 |
1.5396 |
1.5396 |
1.5396 |
3.7001 |
1.1046 |
3.3766 |
3.1502 |
3.3766 |
3.1502 |
3.3766 |
3.1502 |
2.1840 |
2.1705 |
2.1840 |
2.1705 |
2.1840 |
2.1705 |
| C3 |
1.5396 |
2.5206 |
| 2.5034 |
2.5034 |
1.5536 |
2.8267 |
3.0324 |
2.1822 |
3.4837 |
1.1045 |
1.1056 |
3.4663 |
2.6673 |
2.8496 |
3.4602 |
2.2020 |
2.2021 |
3.8993 |
3.0261 |
3.6147 |
3.9433 |
| C4 |
1.5396 |
2.5206 |
2.5034 |
| 2.5034 |
2.8267 |
3.0324 |
1.5536 |
2.1822 |
3.4837 |
2.8496 |
3.4602 |
1.1045 |
1.1056 |
3.4663 |
2.6673 |
3.8993 |
3.0261 |
3.6147 |
3.9433 |
2.2020 |
2.2021 |
| C5 |
1.5396 |
2.5206 |
2.5034 |
2.5034 |
| 3.0324 |
1.5536 |
2.8267 |
2.1822 |
3.4837 |
3.4663 |
2.6673 |
2.8496 |
3.4602 |
1.1045 |
1.1056 |
3.6147 |
3.9433 |
2.2020 |
2.2021 |
3.8993 |
3.0261 |
| C6 |
2.5206 |
1.5396 |
1.5536 |
2.8267 |
3.0324 |
| 2.5034 |
2.5034 |
3.4837 |
2.1822 |
2.2020 |
2.2021 |
3.8993 |
3.0261 |
3.6147 |
3.9433 |
1.1045 |
1.1056 |
3.4663 |
2.6673 |
2.8496 |
3.4602 |
| C7 |
2.5206 |
1.5396 |
2.8267 |
3.0324 |
1.5536 |
2.5034 |
| 2.5034 |
3.4837 |
2.1822 |
3.8993 |
3.0261 |
3.6147 |
3.9433 |
2.2020 |
2.2021 |
2.8496 |
3.4602 |
1.1045 |
1.1056 |
3.4663 |
2.6673 |
| C8 |
2.5206 |
1.5396 |
3.0324 |
1.5536 |
2.8267 |
2.5034 |
2.5034 |
| 3.4837 |
2.1822 |
3.6147 |
3.9433 |
2.2020 |
2.2021 |
3.8993 |
3.0261 |
3.4663 |
2.6673 |
2.8496 |
3.4602 |
1.1045 |
1.1056 |
| H9 |
1.1046 |
3.7001 |
2.1822 |
2.1822 |
2.1822 |
3.4837 |
3.4837 |
3.4837 |
| 4.8047 |
2.4565 |
2.5652 |
2.4565 |
2.5652 |
2.4565 |
2.5652 |
4.2791 |
4.0285 |
4.2791 |
4.0285 |
4.2791 |
4.0285 |
| H10 |
3.7001 |
1.1046 |
3.4837 |
3.4837 |
3.4837 |
2.1822 |
2.1822 |
2.1822 |
4.8047 |
| 4.2791 |
4.0285 |
4.2791 |
4.0285 |
4.2791 |
4.0285 |
2.4565 |
2.5652 |
2.4565 |
2.5652 |
2.4565 |
2.5652 |
| H11 |
2.1840 |
3.3766 |
1.1045 |
2.8496 |
3.4663 |
2.2020 |
3.8993 |
3.6147 |
2.4565 |
4.2791 |
| 1.7738 |
3.7826 |
2.5718 |
3.7826 |
4.3181 |
2.8268 |
2.3560 |
4.9498 |
4.1164 |
3.9635 |
4.6158 |
| H12 |
2.1705 |
3.1502 |
1.1056 |
3.4602 |
2.6673 |
2.2021 |
3.0261 |
3.9433 |
2.5652 |
4.0285 |
1.7738 |
| 4.3181 |
3.7249 |
2.5718 |
3.7249 |
2.3560 |
3.0196 |
4.1164 |
2.8658 |
4.6158 |
4.7454 |
| H13 |
2.1840 |
3.3766 |
3.4663 |
1.1045 |
2.8496 |
3.8993 |
3.6147 |
2.2020 |
2.4565 |
4.2791 |
3.7826 |
4.3181 |
| 1.7738 |
3.7826 |
2.5718 |
4.9498 |
4.1164 |
3.9635 |
4.6158 |
2.8268 |
2.3560 |
| H14 |
2.1705 |
3.1502 |
2.6673 |
1.1056 |
3.4602 |
3.0261 |
3.9433 |
2.2021 |
2.5652 |
4.0285 |
2.5718 |
3.7249 |
1.7738 |
| 4.3181 |
3.7249 |
4.1164 |
2.8658 |
4.6158 |
4.7453 |
2.3560 |
3.0196 |
| H15 |
2.1840 |
3.3766 |
2.8496 |
3.4663 |
1.1045 |
3.6147 |
2.2020 |
3.8993 |
2.4565 |
4.2791 |
3.7826 |
2.5718 |
3.7826 |
4.3181 |
| 1.7738 |
3.9635 |
4.6158 |
2.8268 |
2.3560 |
4.9498 |
4.1164 |
| H16 |
2.1705 |
3.1502 |
3.4602 |
2.6673 |
1.1056 |
3.9433 |
2.2021 |
3.0261 |
2.5652 |
4.0285 |
4.3181 |
3.7249 |
2.5718 |
3.7249 |
1.7738 |
| 4.6158 |
4.7454 |
2.3560 |
3.0196 |
4.1164 |
2.8658 |
| H17 |
3.3766 |
2.1840 |
2.2020 |
3.8993 |
3.6147 |
1.1045 |
2.8496 |
3.4663 |
4.2791 |
2.4565 |
2.8268 |
2.3560 |
4.9498 |
4.1164 |
3.9635 |
4.6158 |
| 1.7738 |
3.7826 |
2.5718 |
3.7826 |
4.3181 |
| H18 |
3.1502 |
2.1705 |
2.2021 |
3.0261 |
3.9433 |
1.1056 |
3.4602 |
2.6673 |
4.0285 |
2.5652 |
2.3560 |
3.0196 |
4.1164 |
2.8658 |
4.6158 |
4.7454 |
1.7738 |
| 4.3181 |
3.7249 |
2.5718 |
3.7249 |
| H19 |
3.3766 |
2.1840 |
3.8993 |
3.6147 |
2.2020 |
3.4663 |
1.1045 |
2.8496 |
4.2791 |
2.4565 |
4.9498 |
4.1164 |
3.9635 |
4.6158 |
2.8268 |
2.3560 |
3.7826 |
4.3181 |
| 1.7738 |
3.7826 |
2.5718 |
| H20 |
3.1502 |
2.1705 |
3.0261 |
3.9433 |
2.2021 |
2.6673 |
1.1056 |
3.4602 |
4.0285 |
2.5652 |
4.1164 |
2.8658 |
4.6158 |
4.7453 |
2.3560 |
3.0196 |
2.5718 |
3.7249 |
1.7738 |
| 4.3181 |
3.7249 |
| H21 |
3.3766 |
2.1840 |
3.6147 |
2.2020 |
3.8993 |
2.8496 |
3.4663 |
1.1045 |
4.2791 |
2.4565 |
3.9635 |
4.6158 |
2.8268 |
2.3560 |
4.9498 |
4.1164 |
3.7826 |
2.5718 |
3.7826 |
4.3181 |
| 1.7738 |
| H22 |
3.1502 |
2.1705 |
3.9433 |
2.2021 |
3.0261 |
3.4602 |
2.6673 |
1.1056 |
4.0285 |
2.5652 |
4.6158 |
4.7454 |
2.3560 |
3.0196 |
4.1164 |
2.8658 |
4.3181 |
3.7249 |
2.5718 |
3.7249 |
1.7738 |
|
Maximum atom distance is 4.9498Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.155 |
|
C1 |
C4 |
C8 |
109.155 |
|
C1 |
C5 |
C7 |
109.155 |
|
C2 |
C6 |
C3 |
109.155 |
|
C2 |
C7 |
C5 |
109.155 |
|
C2 |
C8 |
C4 |
109.155 |
|
C3 |
C1 |
C4 |
108.781 |
|
C3 |
C1 |
C5 |
108.781 |
|
C4 |
C1 |
C5 |
108.781 |
|
C6 |
C2 |
C7 |
108.781 |
|
C6 |
C2 |
C8 |
108.781 |
|
C7 |
C2 |
C8 |
108.781 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
110.295 |
|
C1 |
C3 |
H12 |
109.181 |
|
C1 |
C4 |
H13 |
110.295 |
|
C1 |
C4 |
H14 |
109.181 |
|
C1 |
C5 |
H15 |
110.295 |
|
C1 |
C5 |
H17 |
68.746 |
|
C2 |
C6 |
H17 |
110.295 |
|
C2 |
C6 |
H18 |
109.181 |
|
C2 |
C7 |
H19 |
110.295 |
|
C2 |
C7 |
H20 |
109.181 |
|
C2 |
C8 |
H21 |
110.295 |
|
C2 |
C8 |
H22 |
109.181 |
|
C3 |
C1 |
H9 |
110.153 |
|
C3 |
C6 |
H17 |
110.741 |
|
C3 |
C6 |
H18 |
110.680 |
|
C4 |
C1 |
H9 |
110.153 |
|
C4 |
C8 |
H21 |
110.741 |
|
C4 |
C8 |
H22 |
110.680 |
|
C5 |
C1 |
H9 |
110.153 |
|
C5 |
C7 |
H19 |
110.741 |
|
C5 |
C7 |
H20 |
110.680 |
|
C6 |
C2 |
H10 |
110.153 |
|
C6 |
C3 |
H11 |
110.741 |
|
C6 |
C3 |
H12 |
110.680 |
|
C7 |
C2 |
H10 |
110.153 |
|
C7 |
C5 |
H15 |
110.741 |
|
C7 |
C5 |
H16 |
110.680 |
|
C8 |
C2 |
H10 |
110.153 |
|
C8 |
C4 |
H13 |
110.741 |
|
C8 |
C4 |
H14 |
110.680 |
|
H11 |
C3 |
H12 |
106.758 |
|
H13 |
C4 |
H14 |
106.758 |
|
H15 |
C5 |
H16 |
106.758 |
|
H17 |
C6 |
H18 |
106.758 |
|
H19 |
C7 |
H20 |
106.758 |
|
H21 |
C8 |
H22 |
106.758 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.