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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/6-311G*
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2906 |
|
1.2906 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2906 |
|
-1.2906 |
0.0000 |
0.0000 |
| C3 |
-0.0520 |
1.4399 |
0.7717 |
|
0.7717 |
1.1730 |
0.8367 |
| C4 |
1.2730 |
-0.6750 |
0.7717 |
|
0.7717 |
-1.3111 |
0.5975 |
| C5 |
-1.2210 |
-0.7649 |
0.7717 |
|
0.7717 |
0.1382 |
-1.4342 |
| C6 |
0.0520 |
1.4399 |
-0.7717 |
|
-0.7717 |
1.1096 |
0.9191 |
| C7 |
-1.2730 |
-0.6750 |
-0.7717 |
|
-0.7717 |
0.2412 |
-1.4205 |
| C8 |
1.2210 |
-0.7649 |
-0.7717 |
|
-0.7717 |
-1.3508 |
0.5014 |
| H9 |
0.0000 |
0.0000 |
2.3865 |
|
2.3865 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3865 |
|
-2.3865 |
0.0000 |
0.0000 |
| H11 |
0.7595 |
2.0255 |
1.2171 |
|
1.2171 |
1.1424 |
1.8370 |
| H12 |
-0.9857 |
1.9110 |
1.0991 |
|
1.0991 |
2.1157 |
0.3838 |
| H13 |
1.3744 |
-1.6705 |
1.2171 |
|
1.2171 |
-2.1621 |
0.0709 |
| H14 |
2.1478 |
-0.1018 |
1.0991 |
|
1.0991 |
-1.3902 |
1.6403 |
| H15 |
-2.1339 |
-0.3550 |
1.2171 |
|
1.2171 |
1.0196 |
-1.9078 |
| H16 |
-1.1621 |
-1.8091 |
1.0991 |
|
1.0991 |
-0.7254 |
-2.0241 |
| H17 |
-0.7595 |
2.0255 |
-1.2171 |
|
-1.2171 |
2.0685 |
0.6330 |
| H18 |
0.9857 |
1.9110 |
-1.0991 |
|
-1.0991 |
0.9137 |
1.9464 |
| H19 |
-1.3744 |
-1.6705 |
-1.2171 |
|
-1.2171 |
-0.4861 |
-2.1079 |
| H20 |
-2.1478 |
-0.1018 |
-1.0991 |
|
-1.0991 |
1.2288 |
-1.7645 |
| H21 |
2.1339 |
-0.3550 |
-1.2171 |
|
-1.2171 |
-1.5825 |
1.4749 |
| H22 |
1.1621 |
-1.8091 |
-1.0991 |
|
-1.0991 |
-2.1425 |
-0.1820 |
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 |
| 2.5812 |
1.5314 |
1.5314 |
1.5314 |
2.5158 |
2.5158 |
2.5158 |
1.0959 |
3.6771 |
2.1645 |
2.1587 |
2.1645 |
2.1587 |
2.1645 |
2.1587 |
3.3118 |
3.2146 |
3.3118 |
3.2146 |
3.3118 |
3.2146 |
| C2 |
2.5812 |
| 2.5158 |
2.5158 |
2.5158 |
1.5314 |
1.5314 |
1.5314 |
3.6771 |
1.0959 |
3.3118 |
3.2146 |
3.3118 |
3.2146 |
3.3118 |
3.2146 |
2.1645 |
2.1587 |
2.1645 |
2.1587 |
2.1645 |
2.1587 |
| C3 |
1.5314 |
2.5158 |
| 2.4956 |
2.4956 |
1.5469 |
2.8889 |
2.9772 |
2.1642 |
3.4713 |
1.0953 |
1.0959 |
3.4507 |
2.7061 |
2.7847 |
3.4490 |
2.1906 |
2.1905 |
3.9216 |
3.2046 |
3.4576 |
3.9408 |
| C4 |
1.5314 |
2.5158 |
2.4956 |
| 2.4956 |
2.8889 |
2.9772 |
1.5469 |
2.1642 |
3.4713 |
2.7847 |
3.4490 |
1.0953 |
1.0959 |
3.4507 |
2.7061 |
3.9216 |
3.2046 |
3.4576 |
3.9408 |
2.1906 |
2.1905 |
| C5 |
1.5314 |
2.5158 |
2.4956 |
2.4956 |
| 2.9772 |
1.5469 |
2.8889 |
2.1642 |
3.4713 |
3.4507 |
2.7061 |
2.7847 |
3.4490 |
1.0953 |
1.0959 |
3.4576 |
3.9408 |
2.1906 |
2.1905 |
3.9216 |
3.2046 |
| C6 |
2.5158 |
1.5314 |
1.5469 |
2.8889 |
2.9772 |
| 2.4956 |
2.4956 |
3.4713 |
2.1642 |
2.1906 |
2.1905 |
3.9216 |
3.2046 |
3.4576 |
3.9408 |
1.0953 |
1.0959 |
3.4507 |
2.7061 |
2.7847 |
3.4490 |
| C7 |
2.5158 |
1.5314 |
2.8889 |
2.9772 |
1.5469 |
2.4956 |
| 2.4956 |
3.4713 |
2.1642 |
3.9216 |
3.2046 |
3.4576 |
3.9408 |
2.1906 |
2.1905 |
2.7847 |
3.4490 |
1.0953 |
1.0959 |
3.4507 |
2.7061 |
| C8 |
2.5158 |
1.5314 |
2.9772 |
1.5469 |
2.8889 |
2.4956 |
2.4956 |
| 3.4713 |
2.1642 |
3.4576 |
3.9408 |
2.1906 |
2.1905 |
3.9216 |
3.2046 |
3.4507 |
2.7061 |
2.7847 |
3.4490 |
1.0953 |
1.0959 |
| H9 |
1.0959 |
3.6771 |
2.1642 |
2.1642 |
2.1642 |
3.4713 |
3.4713 |
3.4713 |
| 4.7730 |
2.4591 |
2.5062 |
2.4591 |
2.5062 |
2.4591 |
2.5062 |
4.2030 |
4.0954 |
4.2030 |
4.0954 |
4.2030 |
4.0954 |
| H10 |
3.6771 |
1.0959 |
3.4713 |
3.4713 |
3.4713 |
2.1642 |
2.1642 |
2.1642 |
4.7730 |
| 4.2030 |
4.0954 |
4.2030 |
4.0954 |
4.2030 |
4.0954 |
2.4591 |
2.5062 |
2.4591 |
2.5062 |
2.4591 |
2.5062 |
| H11 |
2.1645 |
3.3118 |
1.0953 |
2.7847 |
3.4507 |
2.1906 |
3.9216 |
3.4576 |
2.4591 |
4.2030 |
| 1.7529 |
3.7468 |
2.5430 |
3.7468 |
4.2908 |
2.8692 |
2.3300 |
4.9132 |
4.2828 |
3.6717 |
4.4979 |
| H12 |
2.1587 |
3.2146 |
1.0959 |
3.4490 |
2.7061 |
2.1905 |
3.2046 |
3.9408 |
2.5062 |
4.0954 |
1.7529 |
| 4.2908 |
3.7243 |
2.5430 |
3.7243 |
2.3300 |
2.9527 |
4.2828 |
3.1990 |
4.4979 |
4.8253 |
| H13 |
2.1645 |
3.3118 |
3.4507 |
1.0953 |
2.7847 |
3.9216 |
3.4576 |
2.1906 |
2.4591 |
4.2030 |
3.7468 |
4.2908 |
| 1.7529 |
3.7468 |
2.5430 |
4.9132 |
4.2828 |
3.6717 |
4.4979 |
2.8692 |
2.3300 |
| H14 |
2.1587 |
3.2146 |
2.7061 |
1.0959 |
3.4490 |
3.2046 |
3.9408 |
2.1905 |
2.5062 |
4.0954 |
2.5430 |
3.7243 |
1.7529 |
| 4.2908 |
3.7243 |
4.2828 |
3.1990 |
4.4979 |
4.8253 |
2.3300 |
2.9527 |
| H15 |
2.1645 |
3.3118 |
2.7847 |
3.4507 |
1.0953 |
3.4576 |
2.1906 |
3.9216 |
2.4591 |
4.2030 |
3.7468 |
2.5430 |
3.7468 |
4.2908 |
| 1.7529 |
3.6717 |
4.4979 |
2.8692 |
2.3300 |
4.9132 |
4.2828 |
| H16 |
2.1587 |
3.2146 |
3.4490 |
2.7061 |
1.0959 |
3.9408 |
2.1905 |
3.2046 |
2.5062 |
4.0954 |
4.2908 |
3.7243 |
2.5430 |
3.7243 |
1.7529 |
| 4.4979 |
4.8253 |
2.3300 |
2.9527 |
4.2828 |
3.1990 |
| H17 |
3.3118 |
2.1645 |
2.1906 |
3.9216 |
3.4576 |
1.0953 |
2.7847 |
3.4507 |
4.2030 |
2.4591 |
2.8692 |
2.3300 |
4.9132 |
4.2828 |
3.6717 |
4.4979 |
| 1.7529 |
3.7468 |
2.5430 |
3.7468 |
4.2908 |
| H18 |
3.2146 |
2.1587 |
2.1905 |
3.2046 |
3.9408 |
1.0959 |
3.4490 |
2.7061 |
4.0954 |
2.5062 |
2.3300 |
2.9527 |
4.2828 |
3.1990 |
4.4979 |
4.8253 |
1.7529 |
| 4.2908 |
3.7243 |
2.5430 |
3.7243 |
| H19 |
3.3118 |
2.1645 |
3.9216 |
3.4576 |
2.1906 |
3.4507 |
1.0953 |
2.7847 |
4.2030 |
2.4591 |
4.9132 |
4.2828 |
3.6717 |
4.4979 |
2.8692 |
2.3300 |
3.7468 |
4.2908 |
| 1.7529 |
3.7468 |
2.5430 |
| H20 |
3.2146 |
2.1587 |
3.2046 |
3.9408 |
2.1905 |
2.7061 |
1.0959 |
3.4490 |
4.0954 |
2.5062 |
4.2828 |
3.1990 |
4.4979 |
4.8253 |
2.3300 |
2.9527 |
2.5430 |
3.7243 |
1.7529 |
| 4.2908 |
3.7243 |
| H21 |
3.3118 |
2.1645 |
3.4576 |
2.1906 |
3.9216 |
2.7847 |
3.4507 |
1.0953 |
4.2030 |
2.4591 |
3.6717 |
4.4979 |
2.8692 |
2.3300 |
4.9132 |
4.2828 |
3.7468 |
2.5430 |
3.7468 |
4.2908 |
| 1.7529 |
| H22 |
3.2146 |
2.1587 |
3.9408 |
2.1905 |
3.2046 |
3.4490 |
2.7061 |
1.0959 |
4.0954 |
2.5062 |
4.4979 |
4.8253 |
2.3300 |
2.9527 |
4.2828 |
3.1990 |
4.2908 |
3.7243 |
2.5430 |
3.7243 |
1.7529 |
|
Maximum atom distance is 4.9132Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.621 |
|
C1 |
C4 |
C8 |
109.621 |
|
C1 |
C5 |
C7 |
109.621 |
|
C2 |
C6 |
C3 |
109.621 |
|
C2 |
C7 |
C5 |
109.621 |
|
C2 |
C8 |
C4 |
109.621 |
|
C3 |
C1 |
C4 |
109.134 |
|
C3 |
C1 |
C5 |
109.134 |
|
C4 |
C1 |
C5 |
109.134 |
|
C6 |
C2 |
C7 |
109.134 |
|
C6 |
C2 |
C8 |
109.134 |
|
C7 |
C2 |
C8 |
109.134 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.863 |
|
C1 |
C3 |
H12 |
109.379 |
|
C1 |
C4 |
H13 |
109.863 |
|
C1 |
C4 |
H14 |
109.379 |
|
C1 |
C5 |
H15 |
109.863 |
|
C1 |
C5 |
H17 |
71.660 |
|
C2 |
C6 |
H17 |
109.863 |
|
C2 |
C6 |
H18 |
109.379 |
|
C2 |
C7 |
H19 |
109.863 |
|
C2 |
C7 |
H20 |
109.379 |
|
C2 |
C8 |
H21 |
109.863 |
|
C2 |
C8 |
H22 |
109.379 |
|
C3 |
C1 |
H9 |
109.806 |
|
C3 |
C6 |
H17 |
110.852 |
|
C3 |
C6 |
H18 |
110.812 |
|
C4 |
C1 |
H9 |
109.806 |
|
C4 |
C8 |
H21 |
110.852 |
|
C4 |
C8 |
H22 |
110.812 |
|
C5 |
C1 |
H9 |
109.806 |
|
C5 |
C7 |
H19 |
110.852 |
|
C5 |
C7 |
H20 |
110.812 |
|
C6 |
C2 |
H10 |
109.806 |
|
C6 |
C3 |
H11 |
110.852 |
|
C6 |
C3 |
H12 |
110.812 |
|
C7 |
C2 |
H10 |
109.806 |
|
C7 |
C5 |
H15 |
110.852 |
|
C7 |
C5 |
H16 |
110.812 |
|
C8 |
C2 |
H10 |
109.806 |
|
C8 |
C4 |
H13 |
110.852 |
|
C8 |
C4 |
H14 |
110.812 |
|
H11 |
C3 |
H12 |
106.255 |
|
H13 |
C4 |
H14 |
106.255 |
|
H15 |
C5 |
H16 |
106.255 |
|
H17 |
C6 |
H18 |
106.255 |
|
H19 |
C7 |
H20 |
106.255 |
|
H21 |
C8 |
H22 |
106.255 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.