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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 D3
1910171554
InChI=1S/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2/t7-,8+ INChIKey=GPRLTFBKWDERLU-OCAPTIKFSA-N
B1B95/6-31G**
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2870 |
|
1.2870 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2870 |
|
-1.2870 |
0.0000 |
0.0000 |
| C3 |
-0.1064 |
1.4305 |
0.7645 |
|
0.7645 |
1.4305 |
-0.1064 |
| C4 |
1.2921 |
-0.6232 |
0.7645 |
|
0.7645 |
-0.6232 |
1.2921 |
| C5 |
-1.1857 |
-0.8074 |
0.7645 |
|
0.7645 |
-0.8074 |
-1.1857 |
| C6 |
0.1064 |
1.4305 |
-0.7645 |
|
-0.7645 |
1.4305 |
0.1064 |
| C7 |
-1.2921 |
-0.6232 |
-0.7645 |
|
-0.7645 |
-0.6232 |
-1.2921 |
| C8 |
1.1857 |
-0.8074 |
-0.7645 |
|
-0.7645 |
-0.8074 |
1.1857 |
| H9 |
0.0000 |
0.0000 |
2.3947 |
|
2.3947 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3947 |
|
-2.3947 |
0.0000 |
0.0000 |
| H11 |
0.7340 |
2.0301 |
1.1700 |
|
1.1700 |
2.0301 |
0.7340 |
| H12 |
-1.0423 |
1.9287 |
1.2009 |
|
1.2009 |
1.9287 |
-1.0423 |
| H13 |
1.3912 |
-1.6507 |
1.1700 |
|
1.1700 |
-1.6507 |
1.3912 |
| H14 |
2.1915 |
-0.0617 |
1.2009 |
|
1.2009 |
-0.0617 |
2.1915 |
| H15 |
-2.1251 |
-0.3794 |
1.1700 |
|
1.1700 |
-0.3794 |
-2.1251 |
| H16 |
-1.1492 |
-1.8670 |
1.2009 |
|
1.2009 |
-1.8670 |
-1.1492 |
| H17 |
-0.7340 |
2.0301 |
-1.1700 |
|
-1.1700 |
2.0301 |
-0.7340 |
| H18 |
1.0423 |
1.9287 |
-1.2009 |
|
-1.2009 |
1.9287 |
1.0423 |
| H19 |
-1.3912 |
-1.6507 |
-1.1700 |
|
-1.1700 |
-1.6507 |
-1.3912 |
| H20 |
-2.1915 |
-0.0617 |
-1.2009 |
|
-1.2009 |
-0.0617 |
-2.1915 |
| H21 |
2.1251 |
-0.3794 |
-1.1700 |
|
-1.1700 |
-0.3794 |
2.1251 |
| H22 |
1.1492 |
-1.8670 |
-1.2009 |
|
-1.2009 |
-1.8670 |
1.1492 |
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 |
| 2.5740 |
1.5267 |
1.5267 |
1.5267 |
2.5033 |
2.5033 |
2.5033 |
1.1077 |
3.6817 |
2.1619 |
2.1940 |
2.1619 |
2.1940 |
2.1619 |
2.1940 |
3.2706 |
3.3160 |
3.2706 |
3.3160 |
3.2706 |
3.3160 |
| C2 |
2.5740 |
| 2.5033 |
2.5033 |
2.5033 |
1.5267 |
1.5267 |
1.5267 |
3.6817 |
1.1077 |
3.2706 |
3.3160 |
3.2706 |
3.3160 |
3.2706 |
3.3160 |
2.1619 |
2.1940 |
2.1619 |
2.1940 |
2.1619 |
2.1940 |
| C3 |
1.5267 |
2.5033 |
| 2.4846 |
2.4846 |
1.5437 |
2.8216 |
3.0026 |
2.1715 |
3.4696 |
1.1091 |
1.1466 |
3.4498 |
2.7744 |
2.7415 |
3.4860 |
2.1203 |
2.3303 |
3.8584 |
3.2307 |
3.4638 |
4.0390 |
| C4 |
1.5267 |
2.5033 |
2.4846 |
| 2.4846 |
2.8216 |
3.0026 |
1.5437 |
2.1715 |
3.4696 |
2.7415 |
3.4860 |
1.1091 |
1.1466 |
3.4498 |
2.7744 |
3.8584 |
3.2307 |
3.4638 |
4.0390 |
2.1203 |
2.3303 |
| C5 |
1.5267 |
2.5033 |
2.4846 |
2.4846 |
| 3.0026 |
1.5437 |
2.8216 |
2.1715 |
3.4696 |
3.4498 |
2.7744 |
2.7415 |
3.4860 |
1.1091 |
1.1466 |
3.4638 |
4.0390 |
2.1203 |
2.3303 |
3.8584 |
3.2307 |
| C6 |
2.5033 |
1.5267 |
1.5437 |
2.8216 |
3.0026 |
| 2.4846 |
2.4846 |
3.4696 |
2.1715 |
2.1203 |
2.3303 |
3.8584 |
3.2307 |
3.4638 |
4.0390 |
1.1091 |
1.1466 |
3.4498 |
2.7744 |
2.7415 |
3.4860 |
| C7 |
2.5033 |
1.5267 |
2.8216 |
3.0026 |
1.5437 |
2.4846 |
| 2.4846 |
3.4696 |
2.1715 |
3.8584 |
3.2307 |
3.4638 |
4.0390 |
2.1203 |
2.3303 |
2.7415 |
3.4860 |
1.1091 |
1.1466 |
3.4498 |
2.7744 |
| C8 |
2.5033 |
1.5267 |
3.0026 |
1.5437 |
2.8216 |
2.4846 |
2.4846 |
| 3.4696 |
2.1715 |
3.4638 |
4.0390 |
2.1203 |
2.3303 |
3.8584 |
3.2307 |
3.4498 |
2.7744 |
2.7415 |
3.4860 |
1.1091 |
1.1466 |
| H9 |
1.1077 |
3.6817 |
2.1715 |
2.1715 |
2.1715 |
3.4696 |
3.4696 |
3.4696 |
| 4.7894 |
2.4820 |
2.4963 |
2.4820 |
2.4963 |
2.4820 |
2.4963 |
4.1674 |
4.2113 |
4.1674 |
4.2113 |
4.1674 |
4.2113 |
| H10 |
3.6817 |
1.1077 |
3.4696 |
3.4696 |
3.4696 |
2.1715 |
2.1715 |
2.1715 |
4.7894 |
| 4.1674 |
4.2113 |
4.1674 |
4.2113 |
4.1674 |
4.2113 |
2.4820 |
2.4963 |
2.4820 |
2.4963 |
2.4820 |
2.4963 |
| H11 |
2.1619 |
3.2706 |
1.1091 |
2.7415 |
3.4498 |
2.1203 |
3.8584 |
3.4638 |
2.4820 |
4.1674 |
| 1.7794 |
3.7391 |
2.5497 |
3.7391 |
4.3284 |
2.7623 |
2.3930 |
4.8518 |
4.3076 |
3.6355 |
4.5805 |
| H12 |
2.1940 |
3.3160 |
1.1466 |
3.4860 |
2.7744 |
2.3303 |
3.2307 |
4.0390 |
2.4963 |
4.2113 |
1.7794 |
| 4.3284 |
3.7972 |
2.5497 |
3.7972 |
2.3930 |
3.1803 |
4.3076 |
3.3243 |
4.5805 |
4.9979 |
| H13 |
2.1619 |
3.2706 |
3.4498 |
1.1091 |
2.7415 |
3.8584 |
3.4638 |
2.1203 |
2.4820 |
4.1674 |
3.7391 |
4.3284 |
| 1.7795 |
3.7391 |
2.5497 |
4.8518 |
4.3076 |
3.6355 |
4.5805 |
2.7623 |
2.3930 |
| H14 |
2.1940 |
3.3160 |
2.7744 |
1.1466 |
3.4860 |
3.2307 |
4.0390 |
2.3303 |
2.4963 |
4.2113 |
2.5497 |
3.7972 |
1.7795 |
| 4.3284 |
3.7972 |
4.3076 |
3.3243 |
4.5805 |
4.9979 |
2.3930 |
3.1803 |
| H15 |
2.1619 |
3.2706 |
2.7415 |
3.4498 |
1.1091 |
3.4638 |
2.1203 |
3.8584 |
2.4820 |
4.1674 |
3.7391 |
2.5497 |
3.7391 |
4.3284 |
| 1.7794 |
3.6355 |
4.5805 |
2.7623 |
2.3930 |
4.8518 |
4.3076 |
| H16 |
2.1940 |
3.3160 |
3.4860 |
2.7744 |
1.1466 |
4.0390 |
2.3303 |
3.2307 |
2.4963 |
4.2113 |
4.3284 |
3.7972 |
2.5497 |
3.7972 |
1.7794 |
| 4.5805 |
4.9979 |
2.3930 |
3.1803 |
4.3076 |
3.3243 |
| H17 |
3.2706 |
2.1619 |
2.1203 |
3.8584 |
3.4638 |
1.1091 |
2.7415 |
3.4498 |
4.1674 |
2.4820 |
2.7623 |
2.3930 |
4.8518 |
4.3076 |
3.6355 |
4.5805 |
| 1.7794 |
3.7391 |
2.5497 |
3.7391 |
4.3284 |
| H18 |
3.3160 |
2.1940 |
2.3303 |
3.2307 |
4.0390 |
1.1466 |
3.4860 |
2.7744 |
4.2113 |
2.4963 |
2.3930 |
3.1803 |
4.3076 |
3.3243 |
4.5805 |
4.9979 |
1.7794 |
| 4.3284 |
3.7972 |
2.5497 |
3.7972 |
| H19 |
3.2706 |
2.1619 |
3.8584 |
3.4638 |
2.1203 |
3.4498 |
1.1091 |
2.7415 |
4.1674 |
2.4820 |
4.8518 |
4.3076 |
3.6355 |
4.5805 |
2.7623 |
2.3930 |
3.7391 |
4.3284 |
| 1.7795 |
3.7391 |
2.5497 |
| H20 |
3.3160 |
2.1940 |
3.2307 |
4.0390 |
2.3303 |
2.7744 |
1.1466 |
3.4860 |
4.2113 |
2.4963 |
4.3076 |
3.3243 |
4.5805 |
4.9979 |
2.3930 |
3.1803 |
2.5497 |
3.7972 |
1.7795 |
| 4.3284 |
3.7972 |
| H21 |
3.2706 |
2.1619 |
3.4638 |
2.1203 |
3.8584 |
2.7415 |
3.4498 |
1.1091 |
4.1674 |
2.4820 |
3.6355 |
4.5805 |
2.7623 |
2.3930 |
4.8518 |
4.3076 |
3.7391 |
2.5497 |
3.7391 |
4.3284 |
| 1.7794 |
| H22 |
3.3160 |
2.1940 |
4.0390 |
2.3303 |
3.2307 |
3.4860 |
2.7744 |
1.1466 |
4.2113 |
2.4963 |
4.5805 |
4.9979 |
2.3930 |
3.1803 |
4.3076 |
3.3243 |
4.3284 |
3.7972 |
2.5497 |
3.7972 |
1.7794 |
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Maximum atom distance is 4.9979Å
between atoms H14 and H20.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.230 |
|
C1 |
C4 |
C8 |
109.230 |
|
C1 |
C5 |
C7 |
109.230 |
|
C2 |
C6 |
C3 |
109.230 |
|
C2 |
C7 |
C5 |
109.230 |
|
C2 |
C8 |
C4 |
109.230 |
|
C3 |
C1 |
C4 |
108.924 |
|
C3 |
C1 |
C5 |
108.924 |
|
C4 |
C1 |
C5 |
108.924 |
|
C6 |
C2 |
C7 |
108.924 |
|
C6 |
C2 |
C8 |
108.924 |
|
C7 |
C2 |
C8 |
108.924 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.188 |
|
C1 |
C3 |
H12 |
109.496 |
|
C1 |
C4 |
H13 |
109.188 |
|
C1 |
C4 |
H14 |
109.496 |
|
C1 |
C5 |
H15 |
109.188 |
|
C1 |
C5 |
H17 |
69.917 |
|
C2 |
C6 |
H17 |
109.188 |
|
C2 |
C6 |
H18 |
109.496 |
|
C2 |
C7 |
H19 |
109.188 |
|
C2 |
C7 |
H20 |
109.496 |
|
C2 |
C8 |
H21 |
109.188 |
|
C2 |
C8 |
H22 |
109.496 |
|
C3 |
C1 |
H9 |
110.013 |
|
C3 |
C6 |
H17 |
104.933 |
|
C3 |
C6 |
H18 |
119.306 |
|
C4 |
C1 |
H9 |
110.013 |
|
C4 |
C8 |
H21 |
104.933 |
|
C4 |
C8 |
H22 |
119.306 |
|
C5 |
C1 |
H9 |
110.013 |
|
C5 |
C7 |
H19 |
104.933 |
|
C5 |
C7 |
H20 |
119.306 |
|
C6 |
C2 |
H10 |
110.013 |
|
C6 |
C3 |
H11 |
104.933 |
|
C6 |
C3 |
H12 |
119.306 |
|
C7 |
C2 |
H10 |
110.013 |
|
C7 |
C5 |
H15 |
104.933 |
|
C7 |
C5 |
H16 |
119.306 |
|
C8 |
C2 |
H10 |
110.013 |
|
C8 |
C4 |
H13 |
104.933 |
|
C8 |
C4 |
H14 |
119.306 |
|
H11 |
C3 |
H12 |
104.150 |
|
H13 |
C4 |
H14 |
104.150 |
|
H15 |
C5 |
H16 |
104.150 |
|
H17 |
C6 |
H18 |
104.150 |
|
H19 |
C7 |
H20 |
104.150 |
|
H21 |
C8 |
H22 |
104.150 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.