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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
PBE1PBE/3-21G
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2977 |
|
1.2977 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2977 |
|
-1.2977 |
0.0000 |
0.0000 |
| C3 |
-0.0578 |
1.4467 |
0.7766 |
|
0.7766 |
-1.0316 |
1.0159 |
| C4 |
1.2817 |
-0.6733 |
0.7766 |
|
0.7766 |
1.3956 |
0.3854 |
| C5 |
-1.2240 |
-0.7734 |
0.7766 |
|
0.7766 |
-0.3640 |
-1.4013 |
| C6 |
0.0578 |
1.4467 |
-0.7766 |
|
-0.7766 |
-0.9473 |
1.0949 |
| C7 |
-1.2817 |
-0.6733 |
-0.7766 |
|
-0.7766 |
-0.4746 |
-1.3678 |
| C8 |
1.2240 |
-0.7734 |
-0.7766 |
|
-0.7766 |
1.4219 |
0.2729 |
| H9 |
0.0000 |
0.0000 |
2.3955 |
|
2.3955 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3955 |
|
-2.3955 |
0.0000 |
0.0000 |
| H11 |
0.7579 |
2.0301 |
1.2222 |
|
1.2222 |
-0.8355 |
1.9994 |
| H12 |
-1.0039 |
1.9056 |
1.0923 |
|
1.0923 |
-2.0357 |
0.7037 |
| H13 |
1.3791 |
-1.6714 |
1.2222 |
|
1.2222 |
2.1493 |
-0.2761 |
| H14 |
2.1523 |
-0.0834 |
1.0923 |
|
1.0923 |
1.6272 |
1.4112 |
| H15 |
-2.1371 |
-0.3586 |
1.2222 |
|
1.2222 |
-1.3138 |
-1.7233 |
| H16 |
-1.1484 |
-1.8222 |
1.0923 |
|
1.0923 |
0.4085 |
-2.1148 |
| H17 |
-0.7579 |
2.0301 |
-1.2222 |
|
-1.2222 |
-1.9414 |
0.9626 |
| H18 |
1.0039 |
1.9056 |
-1.0923 |
|
-1.0923 |
-0.5710 |
2.0768 |
| H19 |
-1.3791 |
-1.6714 |
-1.2222 |
|
-1.2222 |
0.1370 |
-2.1626 |
| H20 |
-2.1523 |
-0.0834 |
-1.0923 |
|
-1.0923 |
-1.5131 |
-1.5329 |
| H21 |
2.1371 |
-0.3586 |
-1.2222 |
|
-1.2222 |
1.8044 |
1.2000 |
| H22 |
1.1484 |
-1.8222 |
-1.0923 |
|
-1.0923 |
2.0841 |
-0.5439 |
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 |
| 2.5954 |
1.5387 |
1.5387 |
1.5387 |
2.5296 |
2.5296 |
2.5296 |
1.0978 |
3.6932 |
2.1683 |
2.1637 |
2.1683 |
2.1637 |
2.1683 |
2.1637 |
3.3235 |
3.2174 |
3.3235 |
3.2174 |
3.3235 |
3.2174 |
| C2 |
2.5954 |
| 2.5296 |
2.5296 |
2.5296 |
1.5387 |
1.5387 |
1.5387 |
3.6932 |
1.0978 |
3.3235 |
3.2174 |
3.3235 |
3.2174 |
3.3235 |
3.2174 |
2.1683 |
2.1637 |
2.1683 |
2.1637 |
2.1683 |
2.1637 |
| C3 |
1.5387 |
2.5296 |
| 2.5077 |
2.5077 |
1.5574 |
2.8990 |
2.9973 |
2.1719 |
3.4868 |
1.0974 |
1.0980 |
3.4620 |
2.7065 |
2.7895 |
3.4604 |
2.1967 |
2.1979 |
3.9323 |
3.1970 |
3.4744 |
3.9539 |
| C4 |
1.5387 |
2.5296 |
2.5077 |
| 2.5077 |
2.8990 |
2.9973 |
1.5574 |
2.1719 |
3.4868 |
2.7895 |
3.4604 |
1.0974 |
1.0980 |
3.4620 |
2.7065 |
3.9323 |
3.1970 |
3.4744 |
3.9539 |
2.1967 |
2.1979 |
| C5 |
1.5387 |
2.5296 |
2.5077 |
2.5077 |
| 2.9973 |
1.5574 |
2.8990 |
2.1719 |
3.4868 |
3.4620 |
2.7065 |
2.7895 |
3.4604 |
1.0974 |
1.0980 |
3.4744 |
3.9539 |
2.1967 |
2.1979 |
3.9323 |
3.1970 |
| C6 |
2.5296 |
1.5387 |
1.5574 |
2.8990 |
2.9973 |
| 2.5077 |
2.5077 |
3.4868 |
2.1719 |
2.1967 |
2.1979 |
3.9323 |
3.1970 |
3.4744 |
3.9539 |
1.0974 |
1.0980 |
3.4620 |
2.7065 |
2.7895 |
3.4604 |
| C7 |
2.5296 |
1.5387 |
2.8990 |
2.9973 |
1.5574 |
2.5077 |
| 2.5077 |
3.4868 |
2.1719 |
3.9323 |
3.1970 |
3.4744 |
3.9539 |
2.1967 |
2.1979 |
2.7895 |
3.4604 |
1.0974 |
1.0980 |
3.4620 |
2.7065 |
| C8 |
2.5296 |
1.5387 |
2.9973 |
1.5574 |
2.8990 |
2.5077 |
2.5077 |
| 3.4868 |
2.1719 |
3.4744 |
3.9539 |
2.1967 |
2.1979 |
3.9323 |
3.1970 |
3.4620 |
2.7065 |
2.7895 |
3.4604 |
1.0974 |
1.0980 |
| H9 |
1.0978 |
3.6932 |
2.1719 |
2.1719 |
2.1719 |
3.4868 |
3.4868 |
3.4868 |
| 4.7909 |
2.4642 |
2.5174 |
2.4642 |
2.5174 |
2.4642 |
2.5174 |
4.2170 |
4.0993 |
4.2170 |
4.0993 |
4.2170 |
4.0993 |
| H10 |
3.6932 |
1.0978 |
3.4868 |
3.4868 |
3.4868 |
2.1719 |
2.1719 |
2.1719 |
4.7909 |
| 4.2170 |
4.0993 |
4.2170 |
4.0993 |
4.2170 |
4.0993 |
2.4642 |
2.5174 |
2.4642 |
2.5174 |
2.4642 |
2.5174 |
| H11 |
2.1683 |
3.3235 |
1.0974 |
2.7895 |
3.4620 |
2.1967 |
3.9323 |
3.4744 |
2.4642 |
4.2170 |
| 1.7710 |
3.7532 |
2.5353 |
3.7532 |
4.3001 |
2.8762 |
2.3309 |
4.9237 |
4.2771 |
3.6855 |
4.5110 |
| H12 |
2.1637 |
3.2174 |
1.0980 |
3.4604 |
2.7065 |
2.1979 |
3.1970 |
3.9539 |
2.5174 |
4.0993 |
1.7710 |
| 4.3001 |
3.7307 |
2.5353 |
3.7307 |
2.3309 |
2.9671 |
4.2771 |
3.1699 |
4.5110 |
4.8272 |
| H13 |
2.1683 |
3.3235 |
3.4620 |
1.0974 |
2.7895 |
3.9323 |
3.4744 |
2.1967 |
2.4642 |
4.2170 |
3.7532 |
4.3001 |
| 1.7710 |
3.7532 |
2.5353 |
4.9237 |
4.2771 |
3.6855 |
4.5110 |
2.8762 |
2.3309 |
| H14 |
2.1637 |
3.2174 |
2.7065 |
1.0980 |
3.4604 |
3.1970 |
3.9539 |
2.1979 |
2.5174 |
4.0993 |
2.5353 |
3.7307 |
1.7710 |
| 4.3001 |
3.7307 |
4.2771 |
3.1699 |
4.5110 |
4.8272 |
2.3309 |
2.9671 |
| H15 |
2.1683 |
3.3235 |
2.7895 |
3.4620 |
1.0974 |
3.4744 |
2.1967 |
3.9323 |
2.4642 |
4.2170 |
3.7532 |
2.5353 |
3.7532 |
4.3001 |
| 1.7710 |
3.6855 |
4.5110 |
2.8762 |
2.3309 |
4.9237 |
4.2771 |
| H16 |
2.1637 |
3.2174 |
3.4604 |
2.7065 |
1.0980 |
3.9539 |
2.1979 |
3.1970 |
2.5174 |
4.0993 |
4.3001 |
3.7307 |
2.5353 |
3.7307 |
1.7710 |
| 4.5110 |
4.8272 |
2.3309 |
2.9671 |
4.2771 |
3.1699 |
| H17 |
3.3235 |
2.1683 |
2.1967 |
3.9323 |
3.4744 |
1.0974 |
2.7895 |
3.4620 |
4.2170 |
2.4642 |
2.8762 |
2.3309 |
4.9237 |
4.2771 |
3.6855 |
4.5110 |
| 1.7710 |
3.7532 |
2.5353 |
3.7532 |
4.3001 |
| H18 |
3.2174 |
2.1637 |
2.1979 |
3.1970 |
3.9539 |
1.0980 |
3.4604 |
2.7065 |
4.0993 |
2.5174 |
2.3309 |
2.9671 |
4.2771 |
3.1699 |
4.5110 |
4.8272 |
1.7710 |
| 4.3001 |
3.7307 |
2.5353 |
3.7307 |
| H19 |
3.3235 |
2.1683 |
3.9323 |
3.4744 |
2.1967 |
3.4620 |
1.0974 |
2.7895 |
4.2170 |
2.4642 |
4.9237 |
4.2771 |
3.6855 |
4.5110 |
2.8762 |
2.3309 |
3.7532 |
4.3001 |
| 1.7710 |
3.7532 |
2.5353 |
| H20 |
3.2174 |
2.1637 |
3.1970 |
3.9539 |
2.1979 |
2.7065 |
1.0980 |
3.4604 |
4.0993 |
2.5174 |
4.2771 |
3.1699 |
4.5110 |
4.8272 |
2.3309 |
2.9671 |
2.5353 |
3.7307 |
1.7710 |
| 4.3001 |
3.7307 |
| H21 |
3.3235 |
2.1683 |
3.4744 |
2.1967 |
3.9323 |
2.7895 |
3.4620 |
1.0974 |
4.2170 |
2.4642 |
3.6855 |
4.5110 |
2.8762 |
2.3309 |
4.9237 |
4.2771 |
3.7532 |
2.5353 |
3.7532 |
4.3001 |
| 1.7710 |
| H22 |
3.2174 |
2.1637 |
3.9539 |
2.1979 |
3.1970 |
3.4604 |
2.7065 |
1.0980 |
4.0993 |
2.5174 |
4.5110 |
4.8272 |
2.3309 |
2.9671 |
4.2771 |
3.1699 |
4.3001 |
3.7307 |
2.5353 |
3.7307 |
1.7710 |
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Maximum atom distance is 4.9237Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.570 |
|
C1 |
C4 |
C8 |
109.570 |
|
C1 |
C5 |
C7 |
109.570 |
|
C2 |
C6 |
C3 |
109.570 |
|
C2 |
C7 |
C5 |
109.570 |
|
C2 |
C8 |
C4 |
109.570 |
|
C3 |
C1 |
C4 |
109.144 |
|
C3 |
C1 |
C5 |
109.144 |
|
C4 |
C1 |
C5 |
109.144 |
|
C6 |
C2 |
C7 |
109.144 |
|
C6 |
C2 |
C8 |
109.144 |
|
C7 |
C2 |
C8 |
109.144 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.534 |
|
C1 |
C3 |
H12 |
109.146 |
|
C1 |
C4 |
H13 |
109.534 |
|
C1 |
C4 |
H14 |
109.146 |
|
C1 |
C5 |
H15 |
109.534 |
|
C1 |
C5 |
H17 |
71.495 |
|
C2 |
C6 |
H17 |
109.534 |
|
C2 |
C6 |
H18 |
109.146 |
|
C2 |
C7 |
H19 |
109.534 |
|
C2 |
C7 |
H20 |
109.146 |
|
C2 |
C8 |
H21 |
109.534 |
|
C2 |
C8 |
H22 |
109.146 |
|
C3 |
C1 |
H9 |
109.796 |
|
C3 |
C6 |
H17 |
110.475 |
|
C3 |
C6 |
H18 |
110.534 |
|
C4 |
C1 |
H9 |
109.796 |
|
C4 |
C8 |
H21 |
110.475 |
|
C4 |
C8 |
H22 |
110.534 |
|
C5 |
C1 |
H9 |
109.796 |
|
C5 |
C7 |
H19 |
110.475 |
|
C5 |
C7 |
H20 |
110.534 |
|
C6 |
C2 |
H10 |
109.796 |
|
C6 |
C3 |
H11 |
110.475 |
|
C6 |
C3 |
H12 |
110.534 |
|
C7 |
C2 |
H10 |
109.796 |
|
C7 |
C5 |
H15 |
110.475 |
|
C7 |
C5 |
H16 |
110.534 |
|
C8 |
C2 |
H10 |
109.796 |
|
C8 |
C4 |
H13 |
110.475 |
|
C8 |
C4 |
H14 |
110.534 |
|
H11 |
C3 |
H12 |
107.545 |
|
H13 |
C4 |
H14 |
107.545 |
|
H15 |
C5 |
H16 |
107.545 |
|
H17 |
C6 |
H18 |
107.545 |
|
H19 |
C7 |
H20 |
107.545 |
|
H21 |
C8 |
H22 |
107.545 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.