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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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=FULL/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 |
1.2900 |
|
1.2900 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2900 |
|
-1.2900 |
0.0000 |
0.0000 |
| C3 |
-0.1245 |
1.4318 |
0.7623 |
|
0.7623 |
-1.4318 |
0.1245 |
| C4 |
1.3023 |
-0.6081 |
0.7623 |
|
0.7623 |
0.6081 |
-1.3023 |
| C5 |
-1.1777 |
-0.8238 |
0.7623 |
|
0.7623 |
0.8238 |
1.1777 |
| C6 |
0.1245 |
1.4318 |
-0.7623 |
|
-0.7623 |
-1.4318 |
-0.1245 |
| C7 |
-1.3023 |
-0.6081 |
-0.7623 |
|
-0.7623 |
0.6081 |
1.3023 |
| C8 |
1.1777 |
-0.8238 |
-0.7623 |
|
-0.7623 |
0.8238 |
-1.1777 |
| H9 |
0.0000 |
0.0000 |
2.3817 |
|
2.3817 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3817 |
|
-2.3817 |
0.0000 |
0.0000 |
| H11 |
0.5856 |
2.0860 |
1.2703 |
|
1.2703 |
-2.0860 |
-0.5856 |
| H12 |
-1.1223 |
1.8134 |
0.9892 |
|
0.9892 |
-1.8134 |
1.1223 |
| H13 |
1.5137 |
-1.5501 |
1.2703 |
|
1.2703 |
1.5501 |
-1.5137 |
| H14 |
2.1316 |
0.0652 |
0.9892 |
|
0.9892 |
-0.0652 |
-2.1316 |
| H15 |
-2.0993 |
-0.5359 |
1.2703 |
|
1.2703 |
0.5359 |
2.0993 |
| H16 |
-1.0093 |
-1.8786 |
0.9892 |
|
0.9892 |
1.8786 |
1.0093 |
| H17 |
-0.5856 |
2.0860 |
-1.2703 |
|
-1.2703 |
-2.0860 |
0.5856 |
| H18 |
1.1223 |
1.8134 |
-0.9892 |
|
-0.9892 |
-1.8134 |
-1.1223 |
| H19 |
-1.5137 |
-1.5501 |
-1.2703 |
|
-1.2703 |
1.5501 |
1.5137 |
| H20 |
-2.1316 |
0.0652 |
-0.9892 |
|
-0.9892 |
-0.0652 |
2.1316 |
| H21 |
2.0993 |
-0.5359 |
-1.2703 |
|
-1.2703 |
0.5359 |
-2.0993 |
| H22 |
1.0093 |
-1.8786 |
-0.9892 |
|
-0.9892 |
1.8786 |
-1.0093 |
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 |
| 2.5800 |
1.5311 |
1.5311 |
1.5311 |
2.5055 |
2.5055 |
2.5055 |
1.0917 |
3.6717 |
2.1667 |
2.1537 |
2.1667 |
2.1537 |
2.1667 |
2.1537 |
3.3540 |
3.1213 |
3.3540 |
3.1213 |
3.3540 |
3.1213 |
| C2 |
2.5800 |
| 2.5055 |
2.5055 |
2.5055 |
1.5311 |
1.5311 |
1.5311 |
3.6717 |
1.0917 |
3.3540 |
3.1213 |
3.3540 |
3.1213 |
3.3540 |
3.1213 |
2.1667 |
2.1537 |
2.1667 |
2.1537 |
2.1667 |
2.1537 |
| C3 |
1.5311 |
2.5055 |
| 2.4894 |
2.4894 |
1.5447 |
2.8058 |
3.0179 |
2.1653 |
3.4569 |
1.0910 |
1.0920 |
3.4401 |
2.6475 |
2.8337 |
3.4341 |
2.1845 |
2.1835 |
3.8669 |
2.9939 |
3.5984 |
3.9131 |
| C4 |
1.5311 |
2.5055 |
2.4894 |
| 2.4894 |
2.8058 |
3.0179 |
1.5447 |
2.1653 |
3.4569 |
2.8337 |
3.4341 |
1.0910 |
1.0920 |
3.4401 |
2.6475 |
3.8669 |
2.9939 |
3.5984 |
3.9131 |
2.1845 |
2.1835 |
| C5 |
1.5311 |
2.5055 |
2.4894 |
2.4894 |
| 3.0179 |
1.5447 |
2.8058 |
2.1653 |
3.4569 |
3.4400 |
2.6475 |
2.8337 |
3.4341 |
1.0910 |
1.0920 |
3.5984 |
3.9131 |
2.1845 |
2.1835 |
3.8669 |
2.9939 |
| C6 |
2.5055 |
1.5311 |
1.5447 |
2.8058 |
3.0179 |
| 2.4894 |
2.4894 |
3.4569 |
2.1653 |
2.1845 |
2.1835 |
3.8669 |
2.9939 |
3.5984 |
3.9131 |
1.0910 |
1.0920 |
3.4401 |
2.6475 |
2.8337 |
3.4341 |
| C7 |
2.5055 |
1.5311 |
2.8058 |
3.0179 |
1.5447 |
2.4894 |
| 2.4894 |
3.4569 |
2.1653 |
3.8669 |
2.9939 |
3.5984 |
3.9131 |
2.1845 |
2.1835 |
2.8337 |
3.4341 |
1.0910 |
1.0920 |
3.4401 |
2.6475 |
| C8 |
2.5055 |
1.5311 |
3.0179 |
1.5447 |
2.8058 |
2.4894 |
2.4894 |
| 3.4569 |
2.1653 |
3.5984 |
3.9131 |
2.1845 |
2.1835 |
3.8669 |
2.9939 |
3.4400 |
2.6475 |
2.8337 |
3.4341 |
1.0910 |
1.0920 |
| H9 |
1.0917 |
3.6717 |
2.1653 |
2.1653 |
2.1653 |
3.4569 |
3.4569 |
3.4569 |
| 4.7635 |
2.4350 |
2.5470 |
2.4350 |
2.5470 |
2.4350 |
2.5470 |
4.2464 |
3.9888 |
4.2464 |
3.9888 |
4.2464 |
3.9888 |
| H10 |
3.6717 |
1.0917 |
3.4569 |
3.4569 |
3.4569 |
2.1653 |
2.1653 |
2.1653 |
4.7635 |
| 4.2464 |
3.9888 |
4.2464 |
3.9888 |
4.2464 |
3.9888 |
2.4350 |
2.5470 |
2.4350 |
2.5470 |
2.4350 |
2.5470 |
| H11 |
2.1667 |
3.3540 |
1.0910 |
2.8337 |
3.4400 |
2.1845 |
3.8669 |
3.5984 |
2.4350 |
4.2464 |
| 1.7521 |
3.7527 |
2.5598 |
3.7527 |
4.2826 |
2.7976 |
2.3383 |
4.9075 |
4.0708 |
3.9523 |
4.5829 |
| H12 |
2.1537 |
3.1213 |
1.0920 |
3.4341 |
2.6475 |
2.1835 |
2.9939 |
3.9131 |
2.5470 |
3.9888 |
1.7521 |
| 4.2826 |
3.6937 |
2.5598 |
3.6937 |
2.3383 |
2.9919 |
4.0708 |
2.8264 |
4.5829 |
4.6998 |
| H13 |
2.1667 |
3.3540 |
3.4401 |
1.0910 |
2.8337 |
3.8669 |
3.5984 |
2.1845 |
2.4350 |
4.2464 |
3.7527 |
4.2826 |
| 1.7521 |
3.7527 |
2.5598 |
4.9075 |
4.0708 |
3.9523 |
4.5829 |
2.7976 |
2.3383 |
| H14 |
2.1537 |
3.1213 |
2.6475 |
1.0920 |
3.4341 |
2.9939 |
3.9131 |
2.1835 |
2.5470 |
3.9888 |
2.5598 |
3.6937 |
1.7521 |
| 4.2826 |
3.6937 |
4.0708 |
2.8264 |
4.5829 |
4.6998 |
2.3383 |
2.9919 |
| H15 |
2.1667 |
3.3540 |
2.8337 |
3.4401 |
1.0910 |
3.5984 |
2.1845 |
3.8669 |
2.4350 |
4.2464 |
3.7527 |
2.5598 |
3.7527 |
4.2826 |
| 1.7521 |
3.9523 |
4.5829 |
2.7976 |
2.3383 |
4.9075 |
4.0708 |
| H16 |
2.1537 |
3.1213 |
3.4341 |
2.6475 |
1.0920 |
3.9131 |
2.1835 |
2.9939 |
2.5470 |
3.9888 |
4.2826 |
3.6937 |
2.5598 |
3.6937 |
1.7521 |
| 4.5829 |
4.6998 |
2.3383 |
2.9919 |
4.0708 |
2.8264 |
| H17 |
3.3540 |
2.1667 |
2.1845 |
3.8669 |
3.5984 |
1.0910 |
2.8337 |
3.4400 |
4.2464 |
2.4350 |
2.7976 |
2.3383 |
4.9075 |
4.0708 |
3.9523 |
4.5829 |
| 1.7521 |
3.7527 |
2.5598 |
3.7527 |
4.2826 |
| H18 |
3.1213 |
2.1537 |
2.1835 |
2.9939 |
3.9131 |
1.0920 |
3.4341 |
2.6475 |
3.9888 |
2.5470 |
2.3383 |
2.9919 |
4.0708 |
2.8264 |
4.5829 |
4.6998 |
1.7521 |
| 4.2826 |
3.6937 |
2.5598 |
3.6937 |
| H19 |
3.3540 |
2.1667 |
3.8669 |
3.5984 |
2.1845 |
3.4401 |
1.0910 |
2.8337 |
4.2464 |
2.4350 |
4.9075 |
4.0708 |
3.9523 |
4.5829 |
2.7976 |
2.3383 |
3.7527 |
4.2826 |
| 1.7521 |
3.7527 |
2.5598 |
| H20 |
3.1213 |
2.1537 |
2.9939 |
3.9131 |
2.1835 |
2.6475 |
1.0920 |
3.4341 |
3.9888 |
2.5470 |
4.0708 |
2.8264 |
4.5829 |
4.6998 |
2.3383 |
2.9919 |
2.5598 |
3.6937 |
1.7521 |
| 4.2826 |
3.6937 |
| H21 |
3.3540 |
2.1667 |
3.5984 |
2.1845 |
3.8669 |
2.8337 |
3.4401 |
1.0910 |
4.2464 |
2.4350 |
3.9523 |
4.5829 |
2.7976 |
2.3383 |
4.9075 |
4.0708 |
3.7527 |
2.5598 |
3.7527 |
4.2826 |
| 1.7521 |
| H22 |
3.1213 |
2.1537 |
3.9131 |
2.1835 |
2.9939 |
3.4341 |
2.6475 |
1.0920 |
3.9888 |
2.5470 |
4.5829 |
4.6998 |
2.3383 |
2.9919 |
4.0708 |
2.8264 |
4.2826 |
3.6937 |
2.5598 |
3.6937 |
1.7521 |
|
Maximum atom distance is 4.9075Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.091 |
|
C1 |
C4 |
C8 |
109.091 |
|
C1 |
C5 |
C7 |
109.091 |
|
C2 |
C6 |
C3 |
109.091 |
|
C2 |
C7 |
C5 |
109.091 |
|
C2 |
C8 |
C4 |
109.091 |
|
C3 |
C1 |
C4 |
108.771 |
|
C3 |
C1 |
C5 |
108.771 |
|
C4 |
C1 |
C5 |
108.771 |
|
C6 |
C2 |
C7 |
108.771 |
|
C6 |
C2 |
C8 |
108.771 |
|
C7 |
C2 |
C8 |
108.771 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
110.320 |
|
C1 |
C3 |
H12 |
109.235 |
|
C1 |
C4 |
H13 |
110.320 |
|
C1 |
C4 |
H14 |
109.235 |
|
C1 |
C5 |
H15 |
110.320 |
|
C1 |
C5 |
H17 |
68.472 |
|
C2 |
C6 |
H17 |
110.320 |
|
C2 |
C6 |
H18 |
109.235 |
|
C2 |
C7 |
H19 |
110.320 |
|
C2 |
C7 |
H20 |
109.235 |
|
C2 |
C8 |
H21 |
110.320 |
|
C2 |
C8 |
H22 |
109.235 |
|
C3 |
C1 |
H9 |
110.163 |
|
C3 |
C6 |
H17 |
110.774 |
|
C3 |
C6 |
H18 |
110.633 |
|
C4 |
C1 |
H9 |
110.163 |
|
C4 |
C8 |
H21 |
110.774 |
|
C4 |
C8 |
H22 |
110.633 |
|
C5 |
C1 |
H9 |
110.163 |
|
C5 |
C7 |
H19 |
110.774 |
|
C5 |
C7 |
H20 |
110.633 |
|
C6 |
C2 |
H10 |
110.163 |
|
C6 |
C3 |
H11 |
110.774 |
|
C6 |
C3 |
H12 |
110.633 |
|
C7 |
C2 |
H10 |
110.163 |
|
C7 |
C5 |
H15 |
110.774 |
|
C7 |
C5 |
H16 |
110.633 |
|
C8 |
C2 |
H10 |
110.163 |
|
C8 |
C4 |
H13 |
110.774 |
|
C8 |
C4 |
H14 |
110.633 |
|
H11 |
C3 |
H12 |
106.761 |
|
H13 |
C4 |
H14 |
106.761 |
|
H15 |
C5 |
H16 |
106.761 |
|
H17 |
C6 |
H18 |
106.761 |
|
H19 |
C7 |
H20 |
106.761 |
|
H21 |
C8 |
H22 |
106.761 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.