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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
LSDA/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 |
1.2829 |
|
1.2829 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2829 |
|
-1.2829 |
0.0000 |
0.0000 |
| C3 |
-0.0532 |
1.4312 |
0.7671 |
|
0.7671 |
1.3365 |
0.5145 |
| C4 |
1.2660 |
-0.6695 |
0.7671 |
|
0.7671 |
-1.1138 |
0.9002 |
| C5 |
-1.2128 |
-0.7616 |
0.7671 |
|
0.7671 |
-0.2227 |
-1.4147 |
| C6 |
0.0532 |
1.4312 |
-0.7671 |
|
-0.7671 |
1.2947 |
0.6123 |
| C7 |
-1.2660 |
-0.6695 |
-0.7671 |
|
-0.7671 |
-0.1171 |
-1.4273 |
| C8 |
1.2128 |
-0.7616 |
-0.7671 |
|
-0.7671 |
-1.1776 |
0.8151 |
| H9 |
0.0000 |
0.0000 |
2.3940 |
|
2.3940 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3940 |
|
-2.3940 |
0.0000 |
0.0000 |
| H11 |
0.7670 |
2.0258 |
1.2237 |
|
1.2237 |
1.5603 |
1.5026 |
| H12 |
-1.0030 |
1.9035 |
1.1008 |
|
1.1008 |
2.1446 |
-0.1727 |
| H13 |
1.3709 |
-1.6772 |
1.2237 |
|
1.2237 |
-2.0814 |
0.6000 |
| H14 |
2.1500 |
-0.0831 |
1.1008 |
|
1.1008 |
-0.9228 |
1.9436 |
| H15 |
-2.1379 |
-0.3486 |
1.2237 |
|
1.2237 |
0.5211 |
-2.1025 |
| H16 |
-1.1470 |
-1.8204 |
1.1008 |
|
1.1008 |
-1.2218 |
-1.7710 |
| H17 |
-0.7670 |
2.0258 |
-1.2237 |
|
-1.2237 |
2.1642 |
0.0924 |
| H18 |
1.0030 |
1.9035 |
-1.1008 |
|
-1.1008 |
1.3549 |
1.6713 |
| H19 |
-1.3709 |
-1.6772 |
-1.2237 |
|
-1.2237 |
-1.0021 |
-1.9204 |
| H20 |
-2.1500 |
-0.0831 |
-1.1008 |
|
-1.1008 |
0.7699 |
-2.0091 |
| H21 |
2.1379 |
-0.3486 |
-1.2237 |
|
-1.2237 |
-1.1621 |
1.8280 |
| H22 |
1.1470 |
-1.8204 |
-1.1008 |
|
-1.1008 |
-2.1249 |
0.3378 |
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 |
| 2.5658 |
1.5222 |
1.5222 |
1.5222 |
2.5007 |
2.5007 |
2.5007 |
1.1111 |
3.6769 |
2.1670 |
2.1593 |
2.1670 |
2.1593 |
2.1670 |
2.1593 |
3.3129 |
3.2112 |
3.3129 |
3.2112 |
3.3129 |
3.2112 |
| C2 |
2.5658 |
| 2.5007 |
2.5007 |
2.5007 |
1.5222 |
1.5222 |
1.5222 |
3.6769 |
1.1111 |
3.3129 |
3.2112 |
3.3129 |
3.2112 |
3.3129 |
3.2112 |
2.1670 |
2.1593 |
2.1670 |
2.1593 |
2.1670 |
2.1593 |
| C3 |
1.5222 |
2.5007 |
| 2.4806 |
2.4806 |
1.5379 |
2.8701 |
2.9606 |
2.1675 |
3.4704 |
1.1112 |
1.1120 |
3.4494 |
2.6941 |
2.7789 |
3.4468 |
2.1969 |
2.1972 |
3.9193 |
3.1904 |
3.4542 |
3.9373 |
| C4 |
1.5222 |
2.5007 |
2.4806 |
| 2.4806 |
2.8701 |
2.9606 |
1.5379 |
2.1675 |
3.4704 |
2.7789 |
3.4467 |
1.1112 |
1.1120 |
3.4494 |
2.6941 |
3.9193 |
3.1904 |
3.4542 |
3.9373 |
2.1969 |
2.1972 |
| C5 |
1.5222 |
2.5007 |
2.4806 |
2.4806 |
| 2.9606 |
1.5379 |
2.8701 |
2.1675 |
3.4704 |
3.4494 |
2.6941 |
2.7789 |
3.4467 |
1.1112 |
1.1120 |
3.4542 |
3.9373 |
2.1969 |
2.1972 |
3.9193 |
3.1904 |
| C6 |
2.5007 |
1.5222 |
1.5379 |
2.8701 |
2.9606 |
| 2.4806 |
2.4806 |
3.4704 |
2.1675 |
2.1969 |
2.1972 |
3.9193 |
3.1904 |
3.4542 |
3.9373 |
1.1112 |
1.1120 |
3.4494 |
2.6941 |
2.7789 |
3.4468 |
| C7 |
2.5007 |
1.5222 |
2.8701 |
2.9606 |
1.5379 |
2.4806 |
| 2.4806 |
3.4704 |
2.1675 |
3.9193 |
3.1904 |
3.4542 |
3.9373 |
2.1969 |
2.1972 |
2.7789 |
3.4467 |
1.1112 |
1.1120 |
3.4494 |
2.6941 |
| C8 |
2.5007 |
1.5222 |
2.9606 |
1.5379 |
2.8701 |
2.4806 |
2.4806 |
| 3.4704 |
2.1675 |
3.4542 |
3.9373 |
2.1969 |
2.1972 |
3.9193 |
3.1904 |
3.4494 |
2.6941 |
2.7789 |
3.4467 |
1.1112 |
1.1120 |
| H9 |
1.1111 |
3.6769 |
2.1675 |
2.1675 |
2.1675 |
3.4704 |
3.4704 |
3.4704 |
| 4.7880 |
2.4621 |
2.5103 |
2.4621 |
2.5103 |
2.4621 |
2.5103 |
4.2166 |
4.1041 |
4.2166 |
4.1041 |
4.2166 |
4.1041 |
| H10 |
3.6769 |
1.1111 |
3.4704 |
3.4704 |
3.4704 |
2.1675 |
2.1675 |
2.1675 |
4.7880 |
| 4.2166 |
4.1041 |
4.2166 |
4.1041 |
4.2166 |
4.1041 |
2.4621 |
2.5103 |
2.4621 |
2.5103 |
2.4621 |
2.5103 |
| H11 |
2.1670 |
3.3129 |
1.1112 |
2.7789 |
3.4494 |
2.1969 |
3.9193 |
3.4542 |
2.4621 |
4.2166 |
| 1.7785 |
3.7519 |
2.5249 |
3.7519 |
4.2978 |
2.8884 |
2.3396 |
4.9267 |
4.2848 |
3.6751 |
4.5101 |
| H12 |
2.1593 |
3.2112 |
1.1120 |
3.4467 |
2.6941 |
2.1972 |
3.1904 |
3.9373 |
2.5103 |
4.1041 |
1.7785 |
| 4.2978 |
3.7266 |
2.5249 |
3.7266 |
2.3396 |
2.9785 |
4.2848 |
3.1796 |
4.5100 |
4.8308 |
| H13 |
2.1670 |
3.3129 |
3.4494 |
1.1112 |
2.7789 |
3.9193 |
3.4542 |
2.1969 |
2.4621 |
4.2166 |
3.7519 |
4.2978 |
| 1.7785 |
3.7519 |
2.5249 |
4.9267 |
4.2848 |
3.6751 |
4.5101 |
2.8884 |
2.3396 |
| H14 |
2.1593 |
3.2112 |
2.6941 |
1.1120 |
3.4467 |
3.1904 |
3.9373 |
2.1972 |
2.5103 |
4.1041 |
2.5249 |
3.7266 |
1.7785 |
| 4.2978 |
3.7266 |
4.2848 |
3.1796 |
4.5101 |
4.8308 |
2.3396 |
2.9785 |
| H15 |
2.1670 |
3.3129 |
2.7789 |
3.4494 |
1.1112 |
3.4542 |
2.1969 |
3.9193 |
2.4621 |
4.2166 |
3.7519 |
2.5249 |
3.7519 |
4.2978 |
| 1.7785 |
3.6751 |
4.5100 |
2.8884 |
2.3396 |
4.9267 |
4.2848 |
| H16 |
2.1593 |
3.2112 |
3.4468 |
2.6941 |
1.1120 |
3.9373 |
2.1972 |
3.1904 |
2.5103 |
4.1041 |
4.2978 |
3.7266 |
2.5249 |
3.7266 |
1.7785 |
| 4.5101 |
4.8308 |
2.3396 |
2.9785 |
4.2848 |
3.1796 |
| H17 |
3.3129 |
2.1670 |
2.1969 |
3.9193 |
3.4542 |
1.1112 |
2.7789 |
3.4494 |
4.2166 |
2.4621 |
2.8884 |
2.3396 |
4.9267 |
4.2848 |
3.6751 |
4.5101 |
| 1.7785 |
3.7519 |
2.5249 |
3.7519 |
4.2978 |
| H18 |
3.2112 |
2.1593 |
2.1972 |
3.1904 |
3.9373 |
1.1120 |
3.4467 |
2.6941 |
4.1041 |
2.5103 |
2.3396 |
2.9785 |
4.2848 |
3.1796 |
4.5100 |
4.8308 |
1.7785 |
| 4.2978 |
3.7266 |
2.5249 |
3.7266 |
| H19 |
3.3129 |
2.1670 |
3.9193 |
3.4542 |
2.1969 |
3.4494 |
1.1112 |
2.7789 |
4.2166 |
2.4621 |
4.9267 |
4.2848 |
3.6751 |
4.5101 |
2.8884 |
2.3396 |
3.7519 |
4.2978 |
| 1.7785 |
3.7519 |
2.5249 |
| H20 |
3.2112 |
2.1593 |
3.1904 |
3.9373 |
2.1972 |
2.6941 |
1.1120 |
3.4467 |
4.1041 |
2.5103 |
4.2848 |
3.1796 |
4.5101 |
4.8308 |
2.3396 |
2.9785 |
2.5249 |
3.7266 |
1.7785 |
| 4.2978 |
3.7266 |
| H21 |
3.3129 |
2.1670 |
3.4542 |
2.1969 |
3.9193 |
2.7789 |
3.4494 |
1.1112 |
4.2166 |
2.4621 |
3.6751 |
4.5100 |
2.8884 |
2.3396 |
4.9267 |
4.2848 |
3.7519 |
2.5249 |
3.7519 |
4.2978 |
| 1.7785 |
| H22 |
3.2112 |
2.1593 |
3.9373 |
2.1972 |
3.1904 |
3.4468 |
2.6941 |
1.1120 |
4.1041 |
2.5103 |
4.5101 |
4.8308 |
2.3396 |
2.9785 |
4.2848 |
3.1796 |
4.2978 |
3.7266 |
2.5249 |
3.7266 |
1.7785 |
|
Maximum atom distance is 4.9267Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.610 |
|
C1 |
C4 |
C8 |
109.610 |
|
C1 |
C5 |
C7 |
109.610 |
|
C2 |
C6 |
C3 |
109.610 |
|
C2 |
C7 |
C5 |
109.610 |
|
C2 |
C8 |
C4 |
109.610 |
|
C3 |
C1 |
C4 |
109.133 |
|
C3 |
C1 |
C5 |
109.133 |
|
C4 |
C1 |
C5 |
109.133 |
|
C6 |
C2 |
C7 |
109.133 |
|
C6 |
C2 |
C8 |
109.133 |
|
C7 |
C2 |
C8 |
109.133 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.762 |
|
C1 |
C3 |
H12 |
109.117 |
|
C1 |
C4 |
H13 |
109.762 |
|
C1 |
C4 |
H14 |
109.117 |
|
C1 |
C5 |
H15 |
109.762 |
|
C1 |
C5 |
H17 |
71.862 |
|
C2 |
C6 |
H17 |
109.762 |
|
C2 |
C6 |
H18 |
109.117 |
|
C2 |
C7 |
H19 |
109.762 |
|
C2 |
C7 |
H20 |
109.117 |
|
C2 |
C8 |
H21 |
109.762 |
|
C2 |
C8 |
H22 |
109.117 |
|
C3 |
C1 |
H9 |
109.807 |
|
C3 |
C6 |
H17 |
111.027 |
|
C3 |
C6 |
H18 |
111.006 |
|
C4 |
C1 |
H9 |
109.807 |
|
C4 |
C8 |
H21 |
111.027 |
|
C4 |
C8 |
H22 |
111.006 |
|
C5 |
C1 |
H9 |
109.807 |
|
C5 |
C7 |
H19 |
111.027 |
|
C5 |
C7 |
H20 |
111.006 |
|
C6 |
C2 |
H10 |
109.807 |
|
C6 |
C3 |
H11 |
111.027 |
|
C6 |
C3 |
H12 |
111.006 |
|
C7 |
C2 |
H10 |
109.807 |
|
C7 |
C5 |
H15 |
111.027 |
|
C7 |
C5 |
H16 |
111.006 |
|
C8 |
C2 |
H10 |
109.807 |
|
C8 |
C4 |
H13 |
111.027 |
|
C8 |
C4 |
H14 |
111.006 |
|
H11 |
C3 |
H12 |
106.252 |
|
H13 |
C4 |
H14 |
106.252 |
|
H15 |
C5 |
H16 |
106.252 |
|
H17 |
C6 |
H18 |
106.252 |
|
H19 |
C7 |
H20 |
106.252 |
|
H21 |
C8 |
H22 |
106.252 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.