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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/6-31G*
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2960 |
|
0.0000 |
-1.2960 |
-0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2960 |
|
-0.0000 |
1.2960 |
0.0000 |
| C3 |
-0.1059 |
1.4410 |
0.7689 |
|
1.4410 |
-0.7689 |
-0.1059 |
| C4 |
1.3009 |
-0.6288 |
0.7689 |
|
-0.6288 |
-0.7689 |
1.3009 |
| C5 |
-1.1950 |
-0.8123 |
0.7689 |
|
-0.8123 |
-0.7689 |
-1.1950 |
| C6 |
0.1059 |
1.4410 |
-0.7689 |
|
1.4410 |
0.7689 |
0.1059 |
| C7 |
-1.3009 |
-0.6288 |
-0.7689 |
|
-0.6288 |
0.7689 |
-1.3009 |
| C8 |
1.1950 |
-0.8123 |
-0.7689 |
|
-0.8123 |
0.7689 |
1.1950 |
| H9 |
0.0000 |
0.0000 |
2.3956 |
|
0.0000 |
-2.3956 |
-0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3956 |
|
-0.0000 |
2.3956 |
0.0000 |
| H11 |
0.6362 |
2.0822 |
1.2650 |
|
2.0822 |
-1.2650 |
0.6362 |
| H12 |
-1.0941 |
1.8504 |
1.0255 |
|
1.8504 |
-1.0255 |
-1.0941 |
| H13 |
1.4851 |
-1.5921 |
1.2650 |
|
-1.5921 |
-1.2650 |
1.4851 |
| H14 |
2.1495 |
0.0224 |
1.0255 |
|
0.0224 |
-1.0255 |
2.1495 |
| H15 |
-2.1213 |
-0.4901 |
1.2650 |
|
-0.4901 |
-1.2650 |
-2.1213 |
| H16 |
-1.0554 |
-1.8727 |
1.0255 |
|
-1.8727 |
-1.0255 |
-1.0554 |
| H17 |
-0.6362 |
2.0822 |
-1.2650 |
|
2.0822 |
1.2650 |
-0.6362 |
| H18 |
1.0941 |
1.8504 |
-1.0255 |
|
1.8504 |
1.0255 |
1.0941 |
| H19 |
-1.4851 |
-1.5921 |
-1.2650 |
|
-1.5921 |
1.2650 |
-1.4851 |
| H20 |
-2.1495 |
0.0224 |
-1.0255 |
|
0.0224 |
1.0255 |
-2.1495 |
| H21 |
2.1213 |
-0.4901 |
-1.2650 |
|
-0.4901 |
1.2650 |
2.1213 |
| H22 |
1.0554 |
-1.8727 |
-1.0255 |
|
-1.8727 |
1.0255 |
1.0554 |
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 |
| 2.5921 |
1.5381 |
1.5381 |
1.5381 |
2.5203 |
2.5203 |
2.5203 |
1.0995 |
3.6916 |
2.1774 |
2.1666 |
2.1774 |
2.1666 |
2.1774 |
2.1666 |
3.3614 |
3.1639 |
3.3614 |
3.1639 |
3.3614 |
3.1639 |
| C2 |
2.5921 |
| 2.5203 |
2.5203 |
2.5203 |
1.5381 |
1.5381 |
1.5381 |
3.6916 |
1.0995 |
3.3614 |
3.1639 |
3.3614 |
3.1639 |
3.3614 |
3.1639 |
2.1774 |
2.1666 |
2.1774 |
2.1666 |
2.1774 |
2.1666 |
| C3 |
1.5381 |
2.5203 |
| 2.5027 |
2.5027 |
1.5524 |
2.8420 |
3.0224 |
2.1757 |
3.4788 |
1.0991 |
1.1000 |
3.4608 |
2.6769 |
2.8350 |
3.4566 |
2.1975 |
2.1972 |
3.9036 |
3.0674 |
3.5814 |
3.9433 |
| C4 |
1.5381 |
2.5203 |
2.5027 |
| 2.5027 |
2.8420 |
3.0224 |
1.5524 |
2.1757 |
3.4788 |
2.8350 |
3.4566 |
1.0991 |
1.1000 |
3.4608 |
2.6769 |
3.9036 |
3.0674 |
3.5814 |
3.9433 |
2.1975 |
2.1972 |
| C5 |
1.5381 |
2.5203 |
2.5027 |
2.5027 |
| 3.0224 |
1.5524 |
2.8420 |
2.1757 |
3.4788 |
3.4608 |
2.6769 |
2.8350 |
3.4566 |
1.0991 |
1.1000 |
3.5814 |
3.9433 |
2.1975 |
2.1972 |
3.9036 |
3.0674 |
| C6 |
2.5203 |
1.5381 |
1.5524 |
2.8420 |
3.0224 |
| 2.5027 |
2.5027 |
3.4788 |
2.1757 |
2.1975 |
2.1972 |
3.9036 |
3.0674 |
3.5814 |
3.9433 |
1.0991 |
1.1000 |
3.4608 |
2.6769 |
2.8350 |
3.4566 |
| C7 |
2.5203 |
1.5381 |
2.8420 |
3.0224 |
1.5524 |
2.5027 |
| 2.5027 |
3.4788 |
2.1757 |
3.9036 |
3.0674 |
3.5814 |
3.9433 |
2.1975 |
2.1972 |
2.8350 |
3.4566 |
1.0991 |
1.1000 |
3.4608 |
2.6769 |
| C8 |
2.5203 |
1.5381 |
3.0224 |
1.5524 |
2.8420 |
2.5027 |
2.5027 |
| 3.4788 |
2.1757 |
3.5814 |
3.9433 |
2.1975 |
2.1972 |
3.9036 |
3.0674 |
3.4608 |
2.6769 |
2.8350 |
3.4566 |
1.0991 |
1.1000 |
| H9 |
1.0995 |
3.6916 |
2.1757 |
2.1757 |
2.1757 |
3.4788 |
3.4788 |
3.4788 |
| 4.7912 |
2.4533 |
2.5492 |
2.4533 |
2.5492 |
2.4533 |
2.5492 |
4.2591 |
4.0404 |
4.2591 |
4.0404 |
4.2591 |
4.0404 |
| H10 |
3.6916 |
1.0995 |
3.4788 |
3.4788 |
3.4788 |
2.1757 |
2.1757 |
2.1757 |
4.7912 |
| 4.2591 |
4.0404 |
4.2591 |
4.0404 |
4.2591 |
4.0404 |
2.4533 |
2.5492 |
2.4533 |
2.5492 |
2.4533 |
2.5492 |
| H11 |
2.1774 |
3.3614 |
1.0991 |
2.8350 |
3.4608 |
2.1975 |
3.9036 |
3.5814 |
2.4533 |
4.2591 |
| 1.7622 |
3.7710 |
2.5672 |
3.7710 |
4.3082 |
2.8319 |
2.3472 |
4.9397 |
4.1532 |
3.9016 |
4.5895 |
| H12 |
2.1666 |
3.1639 |
1.1000 |
3.4566 |
2.6769 |
2.1972 |
3.0674 |
3.9433 |
2.5492 |
4.0404 |
1.7622 |
| 4.3082 |
3.7233 |
2.5672 |
3.7233 |
2.3472 |
2.9992 |
4.1532 |
2.9431 |
4.5895 |
4.7632 |
| H13 |
2.1774 |
3.3614 |
3.4608 |
1.0991 |
2.8350 |
3.9036 |
3.5814 |
2.1975 |
2.4533 |
4.2591 |
3.7710 |
4.3082 |
| 1.7622 |
3.7710 |
2.5672 |
4.9397 |
4.1532 |
3.9016 |
4.5895 |
2.8319 |
2.3472 |
| H14 |
2.1666 |
3.1639 |
2.6769 |
1.1000 |
3.4566 |
3.0674 |
3.9433 |
2.1972 |
2.5492 |
4.0404 |
2.5672 |
3.7233 |
1.7622 |
| 4.3082 |
3.7233 |
4.1532 |
2.9431 |
4.5895 |
4.7632 |
2.3472 |
2.9992 |
| H15 |
2.1774 |
3.3614 |
2.8350 |
3.4608 |
1.0991 |
3.5814 |
2.1975 |
3.9036 |
2.4533 |
4.2591 |
3.7710 |
2.5672 |
3.7710 |
4.3082 |
| 1.7622 |
3.9016 |
4.5895 |
2.8319 |
2.3472 |
4.9397 |
4.1532 |
| H16 |
2.1666 |
3.1639 |
3.4566 |
2.6769 |
1.1000 |
3.9433 |
2.1972 |
3.0674 |
2.5492 |
4.0404 |
4.3082 |
3.7233 |
2.5672 |
3.7233 |
1.7622 |
| 4.5895 |
4.7632 |
2.3472 |
2.9992 |
4.1532 |
2.9431 |
| H17 |
3.3614 |
2.1774 |
2.1975 |
3.9036 |
3.5814 |
1.0991 |
2.8350 |
3.4608 |
4.2591 |
2.4533 |
2.8319 |
2.3472 |
4.9397 |
4.1532 |
3.9016 |
4.5895 |
| 1.7622 |
3.7710 |
2.5672 |
3.7710 |
4.3082 |
| H18 |
3.1639 |
2.1666 |
2.1972 |
3.0674 |
3.9433 |
1.1000 |
3.4566 |
2.6769 |
4.0404 |
2.5492 |
2.3472 |
2.9992 |
4.1532 |
2.9431 |
4.5895 |
4.7632 |
1.7622 |
| 4.3082 |
3.7233 |
2.5672 |
3.7233 |
| H19 |
3.3614 |
2.1774 |
3.9036 |
3.5814 |
2.1975 |
3.4608 |
1.0991 |
2.8350 |
4.2591 |
2.4533 |
4.9397 |
4.1532 |
3.9016 |
4.5895 |
2.8319 |
2.3472 |
3.7710 |
4.3082 |
| 1.7622 |
3.7710 |
2.5672 |
| H20 |
3.1639 |
2.1666 |
3.0674 |
3.9433 |
2.1972 |
2.6769 |
1.1000 |
3.4566 |
4.0404 |
2.5492 |
4.1532 |
2.9431 |
4.5895 |
4.7632 |
2.3472 |
2.9992 |
2.5672 |
3.7233 |
1.7622 |
| 4.3082 |
3.7233 |
| H21 |
3.3614 |
2.1774 |
3.5814 |
2.1975 |
3.9036 |
2.8350 |
3.4608 |
1.0991 |
4.2591 |
2.4533 |
3.9016 |
4.5895 |
2.8319 |
2.3472 |
4.9397 |
4.1532 |
3.7710 |
2.5672 |
3.7710 |
4.3082 |
| 1.7622 |
| H22 |
3.1639 |
2.1666 |
3.9433 |
2.1972 |
3.0674 |
3.4566 |
2.6769 |
1.1000 |
4.0404 |
2.5492 |
4.5895 |
4.7632 |
2.3472 |
2.9992 |
4.1532 |
2.9431 |
4.3082 |
3.7233 |
2.5672 |
3.7233 |
1.7622 |
|
Maximum atom distance is 4.9397Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.275 |
|
C1 |
C4 |
C8 |
109.275 |
|
C1 |
C5 |
C7 |
109.275 |
|
C2 |
C6 |
C3 |
109.275 |
|
C2 |
C7 |
C5 |
109.275 |
|
C2 |
C8 |
C4 |
109.275 |
|
C3 |
C1 |
C4 |
108.894 |
|
C3 |
C1 |
C5 |
108.894 |
|
C4 |
C1 |
C5 |
108.894 |
|
C6 |
C2 |
C7 |
108.894 |
|
C6 |
C2 |
C8 |
108.894 |
|
C7 |
C2 |
C8 |
108.894 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
110.205 |
|
C1 |
C3 |
H12 |
109.306 |
|
C1 |
C4 |
H13 |
110.205 |
|
C1 |
C4 |
H14 |
109.306 |
|
C1 |
C5 |
H15 |
110.205 |
|
C1 |
C5 |
H17 |
69.305 |
|
C2 |
C6 |
H17 |
110.205 |
|
C2 |
C6 |
H18 |
109.306 |
|
C2 |
C7 |
H19 |
110.205 |
|
C2 |
C7 |
H20 |
109.306 |
|
C2 |
C8 |
H21 |
110.205 |
|
C2 |
C8 |
H22 |
109.306 |
|
C3 |
C1 |
H9 |
110.042 |
|
C3 |
C6 |
H17 |
110.789 |
|
C3 |
C6 |
H18 |
110.711 |
|
C4 |
C1 |
H9 |
110.042 |
|
C4 |
C8 |
H21 |
110.789 |
|
C4 |
C8 |
H22 |
110.712 |
|
C5 |
C1 |
H9 |
110.042 |
|
C5 |
C7 |
H19 |
110.789 |
|
C5 |
C7 |
H20 |
110.712 |
|
C6 |
C2 |
H10 |
110.042 |
|
C6 |
C3 |
H11 |
110.789 |
|
C6 |
C3 |
H12 |
110.711 |
|
C7 |
C2 |
H10 |
110.042 |
|
C7 |
C5 |
H15 |
110.789 |
|
C7 |
C5 |
H16 |
110.712 |
|
C8 |
C2 |
H10 |
110.042 |
|
C8 |
C4 |
H13 |
110.789 |
|
C8 |
C4 |
H14 |
110.712 |
|
H11 |
C3 |
H12 |
106.517 |
|
H13 |
C4 |
H14 |
106.517 |
|
H15 |
C5 |
H16 |
106.517 |
|
H17 |
C6 |
H18 |
106.517 |
|
H19 |
C7 |
H20 |
106.517 |
|
H21 |
C8 |
H22 |
106.517 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.