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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
QCISD/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 |
1.2980 |
|
0.0000 |
1.2980 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2980 |
|
0.0000 |
-1.2980 |
0.0000 |
| C3 |
-0.1131 |
1.4415 |
0.7687 |
|
1.4415 |
0.7687 |
-0.1131 |
| C4 |
1.3049 |
-0.6228 |
0.7687 |
|
-0.6228 |
0.7687 |
1.3049 |
| C5 |
-1.1918 |
-0.8187 |
0.7687 |
|
-0.8187 |
0.7687 |
-1.1918 |
| C6 |
0.1131 |
1.4415 |
-0.7687 |
|
1.4415 |
-0.7687 |
0.1131 |
| C7 |
-1.3049 |
-0.6228 |
-0.7687 |
|
-0.6228 |
-0.7687 |
-1.3049 |
| C8 |
1.1918 |
-0.8187 |
-0.7687 |
|
-0.8187 |
-0.7687 |
1.1918 |
| H9 |
0.0000 |
0.0000 |
2.3973 |
|
0.0000 |
2.3973 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3973 |
|
0.0000 |
-2.3973 |
0.0000 |
| H11 |
0.6189 |
2.0892 |
1.2703 |
|
2.0892 |
1.2703 |
0.6189 |
| H12 |
-1.1065 |
1.8431 |
1.0155 |
|
1.8431 |
1.0155 |
-1.1065 |
| H13 |
1.4998 |
-1.5806 |
1.2703 |
|
-1.5806 |
1.2703 |
1.4998 |
| H14 |
2.1494 |
0.0367 |
1.0155 |
|
0.0367 |
1.0155 |
2.1494 |
| H15 |
-2.1188 |
-0.5086 |
1.2703 |
|
-0.5086 |
1.2703 |
-2.1188 |
| H16 |
-1.0429 |
-1.8798 |
1.0155 |
|
-1.8798 |
1.0155 |
-1.0429 |
| H17 |
-0.6189 |
2.0892 |
-1.2703 |
|
2.0892 |
-1.2703 |
-0.6189 |
| H18 |
1.1065 |
1.8431 |
-1.0155 |
|
1.8431 |
-1.0155 |
1.1065 |
| H19 |
-1.4998 |
-1.5806 |
-1.2703 |
|
-1.5806 |
-1.2703 |
-1.4998 |
| H20 |
-2.1494 |
0.0367 |
-1.0155 |
|
0.0367 |
-1.0155 |
-2.1494 |
| H21 |
2.1188 |
-0.5086 |
-1.2703 |
|
-0.5086 |
-1.2703 |
2.1188 |
| H22 |
1.0429 |
-1.8798 |
-1.0155 |
|
-1.8798 |
-1.0155 |
1.0429 |
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 |
| 2.5960 |
1.5397 |
1.5397 |
1.5398 |
2.5223 |
2.5223 |
2.5223 |
1.0993 |
3.6953 |
2.1791 |
2.1682 |
2.1791 |
2.1682 |
2.1791 |
2.1682 |
3.3681 |
3.1581 |
3.3681 |
3.1581 |
3.3681 |
3.1581 |
| C2 |
2.5960 |
| 2.5223 |
2.5223 |
2.5223 |
1.5397 |
1.5397 |
1.5398 |
3.6953 |
1.0993 |
3.3681 |
3.1581 |
3.3681 |
3.1581 |
3.3681 |
3.1581 |
2.1791 |
2.1682 |
2.1791 |
2.1682 |
2.1791 |
2.1682 |
| C3 |
1.5397 |
2.5223 |
| 2.5044 |
2.5044 |
1.5540 |
2.8365 |
3.0291 |
2.1778 |
3.4806 |
1.0986 |
1.0995 |
3.4621 |
2.6745 |
2.8420 |
3.4578 |
2.1984 |
2.1982 |
3.9005 |
3.0502 |
3.5975 |
3.9435 |
| C4 |
1.5397 |
2.5223 |
2.5044 |
| 2.5044 |
2.8365 |
3.0291 |
1.5540 |
2.1778 |
3.4806 |
2.8420 |
3.4578 |
1.0986 |
1.0995 |
3.4621 |
2.6745 |
3.9005 |
3.0502 |
3.5975 |
3.9435 |
2.1984 |
2.1982 |
| C5 |
1.5398 |
2.5223 |
2.5044 |
2.5044 |
| 3.0291 |
1.5540 |
2.8365 |
2.1778 |
3.4806 |
3.4621 |
2.6745 |
2.8420 |
3.4578 |
1.0986 |
1.0995 |
3.5975 |
3.9435 |
2.1984 |
2.1982 |
3.9005 |
3.0502 |
| C6 |
2.5223 |
1.5397 |
1.5540 |
2.8365 |
3.0291 |
| 2.5044 |
2.5044 |
3.4806 |
2.1778 |
2.1984 |
2.1982 |
3.9005 |
3.0502 |
3.5975 |
3.9435 |
1.0986 |
1.0995 |
3.4621 |
2.6745 |
2.8420 |
3.4578 |
| C7 |
2.5223 |
1.5397 |
2.8365 |
3.0291 |
1.5540 |
2.5044 |
| 2.5044 |
3.4806 |
2.1778 |
3.9005 |
3.0502 |
3.5975 |
3.9435 |
2.1984 |
2.1982 |
2.8420 |
3.4578 |
1.0986 |
1.0995 |
3.4621 |
2.6745 |
| C8 |
2.5223 |
1.5398 |
3.0291 |
1.5540 |
2.8365 |
2.5044 |
2.5044 |
| 3.4806 |
2.1778 |
3.5975 |
3.9435 |
2.1984 |
2.1982 |
3.9005 |
3.0502 |
3.4621 |
2.6745 |
2.8420 |
3.4578 |
1.0986 |
1.0995 |
| H9 |
1.0993 |
3.6953 |
2.1778 |
2.1778 |
2.1778 |
3.4806 |
3.4806 |
3.4806 |
| 4.7946 |
2.4531 |
2.5555 |
2.4531 |
2.5555 |
2.4531 |
2.5555 |
4.2660 |
4.0334 |
4.2660 |
4.0334 |
4.2660 |
4.0334 |
| H10 |
3.6953 |
1.0993 |
3.4806 |
3.4806 |
3.4806 |
2.1778 |
2.1778 |
2.1778 |
4.7946 |
| 4.2660 |
4.0334 |
4.2660 |
4.0334 |
4.2660 |
4.0334 |
2.4531 |
2.5555 |
2.4531 |
2.5555 |
2.4531 |
2.5555 |
| H11 |
2.1791 |
3.3681 |
1.0986 |
2.8420 |
3.4621 |
2.1984 |
3.9005 |
3.5975 |
2.4531 |
4.2660 |
| 1.7614 |
3.7741 |
2.5729 |
3.7741 |
4.3104 |
2.8262 |
2.3502 |
4.9408 |
4.1354 |
3.9310 |
4.5997 |
| H12 |
2.1682 |
3.1581 |
1.0995 |
3.4578 |
2.6745 |
2.1982 |
3.0502 |
3.9435 |
2.5555 |
4.0334 |
1.7614 |
| 4.3104 |
3.7234 |
2.5729 |
3.7234 |
2.3502 |
3.0037 |
4.1354 |
2.9113 |
4.5997 |
4.7544 |
| H13 |
2.1791 |
3.3681 |
3.4621 |
1.0986 |
2.8420 |
3.9005 |
3.5975 |
2.1984 |
2.4531 |
4.2660 |
3.7741 |
4.3104 |
| 1.7614 |
3.7741 |
2.5729 |
4.9408 |
4.1354 |
3.9310 |
4.5997 |
2.8262 |
2.3502 |
| H14 |
2.1682 |
3.1581 |
2.6745 |
1.0995 |
3.4578 |
3.0502 |
3.9435 |
2.1982 |
2.5555 |
4.0334 |
2.5729 |
3.7234 |
1.7614 |
| 4.3104 |
3.7234 |
4.1354 |
2.9113 |
4.5997 |
4.7544 |
2.3502 |
3.0037 |
| H15 |
2.1791 |
3.3681 |
2.8420 |
3.4621 |
1.0986 |
3.5975 |
2.1984 |
3.9005 |
2.4531 |
4.2660 |
3.7741 |
2.5729 |
3.7741 |
4.3104 |
| 1.7614 |
3.9310 |
4.5997 |
2.8262 |
2.3502 |
4.9408 |
4.1354 |
| H16 |
2.1682 |
3.1581 |
3.4578 |
2.6745 |
1.0995 |
3.9435 |
2.1982 |
3.0502 |
2.5555 |
4.0334 |
4.3104 |
3.7234 |
2.5729 |
3.7234 |
1.7614 |
| 4.5997 |
4.7544 |
2.3502 |
3.0037 |
4.1354 |
2.9113 |
| H17 |
3.3681 |
2.1791 |
2.1984 |
3.9005 |
3.5975 |
1.0986 |
2.8420 |
3.4621 |
4.2660 |
2.4531 |
2.8262 |
2.3502 |
4.9408 |
4.1354 |
3.9310 |
4.5997 |
| 1.7614 |
3.7741 |
2.5729 |
3.7741 |
4.3104 |
| H18 |
3.1581 |
2.1682 |
2.1982 |
3.0502 |
3.9435 |
1.0995 |
3.4578 |
2.6745 |
4.0334 |
2.5555 |
2.3502 |
3.0037 |
4.1354 |
2.9113 |
4.5997 |
4.7544 |
1.7614 |
| 4.3104 |
3.7234 |
2.5729 |
3.7234 |
| H19 |
3.3681 |
2.1791 |
3.9005 |
3.5975 |
2.1984 |
3.4621 |
1.0986 |
2.8420 |
4.2660 |
2.4531 |
4.9408 |
4.1354 |
3.9310 |
4.5997 |
2.8262 |
2.3502 |
3.7741 |
4.3104 |
| 1.7614 |
3.7741 |
2.5729 |
| H20 |
3.1581 |
2.1682 |
3.0502 |
3.9435 |
2.1982 |
2.6745 |
1.0995 |
3.4578 |
4.0334 |
2.5555 |
4.1354 |
2.9113 |
4.5997 |
4.7544 |
2.3502 |
3.0037 |
2.5729 |
3.7234 |
1.7614 |
| 4.3104 |
3.7234 |
| H21 |
3.3681 |
2.1791 |
3.5975 |
2.1984 |
3.9005 |
2.8420 |
3.4621 |
1.0986 |
4.2660 |
2.4531 |
3.9310 |
4.5997 |
2.8262 |
2.3502 |
4.9408 |
4.1354 |
3.7741 |
2.5729 |
3.7741 |
4.3104 |
| 1.7614 |
| H22 |
3.1581 |
2.1682 |
3.9435 |
2.1982 |
3.0502 |
3.4578 |
2.6745 |
1.0995 |
4.0334 |
2.5555 |
4.5997 |
4.7544 |
2.3502 |
3.0037 |
4.1354 |
2.9113 |
4.3104 |
3.7234 |
2.5729 |
3.7234 |
1.7614 |
|
Maximum atom distance is 4.9408Å
between atoms H11 and H19.
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 |
108.831 |
|
C3 |
C1 |
C5 |
108.832 |
|
C4 |
C1 |
C5 |
108.832 |
|
C6 |
C2 |
C7 |
108.831 |
|
C6 |
C2 |
C8 |
108.832 |
|
C7 |
C2 |
C8 |
108.832 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
110.247 |
|
C1 |
C3 |
H12 |
109.337 |
|
C1 |
C4 |
H13 |
110.247 |
|
C1 |
C4 |
H14 |
109.337 |
|
C1 |
C5 |
H15 |
110.247 |
|
C1 |
C5 |
H17 |
69.008 |
|
C2 |
C6 |
H17 |
110.247 |
|
C2 |
C6 |
H18 |
109.337 |
|
C2 |
C7 |
H19 |
110.247 |
|
C2 |
C7 |
H20 |
109.337 |
|
C2 |
C8 |
H21 |
110.247 |
|
C2 |
C8 |
H22 |
109.337 |
|
C3 |
C1 |
H9 |
110.104 |
|
C3 |
C6 |
H17 |
110.776 |
|
C3 |
C6 |
H18 |
110.705 |
|
C4 |
C1 |
H9 |
110.104 |
|
C4 |
C8 |
H21 |
110.776 |
|
C4 |
C8 |
H22 |
110.705 |
|
C5 |
C1 |
H9 |
110.104 |
|
C5 |
C7 |
H19 |
110.776 |
|
C5 |
C7 |
H20 |
110.705 |
|
C6 |
C2 |
H10 |
110.104 |
|
C6 |
C3 |
H11 |
110.776 |
|
C6 |
C3 |
H12 |
110.705 |
|
C7 |
C2 |
H10 |
110.104 |
|
C7 |
C5 |
H15 |
110.776 |
|
C7 |
C5 |
H16 |
110.705 |
|
C8 |
C2 |
H10 |
110.104 |
|
C8 |
C4 |
H13 |
110.776 |
|
C8 |
C4 |
H14 |
110.705 |
|
H11 |
C3 |
H12 |
106.513 |
|
H13 |
C4 |
H14 |
106.513 |
|
H15 |
C5 |
H16 |
106.513 |
|
H17 |
C6 |
H18 |
106.513 |
|
H19 |
C7 |
H20 |
106.513 |
|
H21 |
C8 |
H22 |
106.513 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.