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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 |
1.3116 |
|
1.3116 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3116 |
|
-1.3116 |
0.0000 |
0.0000 |
| C3 |
-0.0941 |
1.4631 |
0.7810 |
|
0.7810 |
-0.3886 |
1.4137 |
| C4 |
1.3141 |
-0.6501 |
0.7810 |
|
0.7810 |
1.4186 |
-0.3703 |
| C5 |
-1.2200 |
-0.8130 |
0.7810 |
|
0.7810 |
-1.0300 |
-1.0434 |
| C6 |
0.0941 |
1.4631 |
-0.7810 |
|
-0.7810 |
-0.2043 |
1.4518 |
| C7 |
-1.3141 |
-0.6501 |
-0.7810 |
|
-0.7810 |
-1.1552 |
-0.9028 |
| C8 |
1.2200 |
-0.8130 |
-0.7810 |
|
-0.7810 |
1.3595 |
-0.5490 |
| H9 |
0.0000 |
0.0000 |
2.4164 |
|
2.4164 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.4164 |
|
-2.4164 |
0.0000 |
0.0000 |
| H11 |
0.6729 |
2.0920 |
1.2677 |
|
1.2677 |
0.2351 |
2.1850 |
| H12 |
-1.0777 |
1.8872 |
1.0553 |
|
1.0553 |
-1.4377 |
1.6297 |
| H13 |
1.4753 |
-1.6287 |
1.2677 |
|
1.2677 |
1.7747 |
-1.2961 |
| H14 |
2.1733 |
-0.0103 |
1.0553 |
|
1.0553 |
2.1303 |
0.4302 |
| H15 |
-2.1482 |
-0.4633 |
1.2677 |
|
1.2677 |
-2.0098 |
-0.8889 |
| H16 |
-1.0955 |
-1.8770 |
1.0553 |
|
1.0553 |
-0.6925 |
-2.0600 |
| H17 |
-0.6729 |
2.0920 |
-1.2677 |
|
-1.2677 |
-1.0828 |
1.9123 |
| H18 |
1.0777 |
1.8872 |
-1.0553 |
|
-1.0553 |
0.6730 |
2.0665 |
| H19 |
-1.4753 |
-1.6287 |
-1.2677 |
|
-1.2677 |
-1.1147 |
-1.8939 |
| H20 |
-2.1733 |
-0.0103 |
-1.0553 |
|
-1.0553 |
-2.1261 |
-0.4504 |
| H21 |
2.1482 |
-0.4633 |
-1.2677 |
|
-1.2677 |
2.1975 |
-0.0184 |
| H22 |
1.0955 |
-1.8770 |
-1.0553 |
|
-1.0553 |
1.4531 |
-1.6161 |
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 |
| 2.6233 |
1.5592 |
1.5592 |
1.5592 |
2.5551 |
2.5551 |
2.5551 |
1.1047 |
3.7280 |
2.1980 |
2.1884 |
2.1980 |
2.1884 |
2.1980 |
2.1884 |
3.3886 |
3.2133 |
3.3886 |
3.2133 |
3.3886 |
3.2133 |
| C2 |
2.6233 |
| 2.5551 |
2.5551 |
2.5551 |
1.5592 |
1.5592 |
1.5592 |
3.7280 |
1.1047 |
3.3886 |
3.2133 |
3.3886 |
3.2133 |
3.3886 |
3.2133 |
2.1980 |
2.1884 |
2.1980 |
2.1884 |
2.1980 |
2.1884 |
| C3 |
1.5592 |
2.5551 |
| 2.5394 |
2.5394 |
1.5733 |
2.8972 |
3.0574 |
2.1963 |
3.5175 |
1.1049 |
1.1057 |
3.5014 |
2.7179 |
2.8578 |
3.4977 |
2.2199 |
2.2192 |
3.9578 |
3.1410 |
3.5967 |
3.9929 |
| C4 |
1.5592 |
2.5551 |
2.5394 |
| 2.5394 |
2.8972 |
3.0574 |
1.5733 |
2.1963 |
3.5175 |
2.8578 |
3.4977 |
1.1048 |
1.1057 |
3.5014 |
2.7179 |
3.9578 |
3.1410 |
3.5967 |
3.9929 |
2.2199 |
2.2192 |
| C5 |
1.5592 |
2.5551 |
2.5394 |
2.5394 |
| 3.0574 |
1.5733 |
2.8972 |
2.1963 |
3.5175 |
3.5014 |
2.7179 |
2.8578 |
3.4977 |
1.1048 |
1.1057 |
3.5967 |
3.9929 |
2.2199 |
2.2192 |
3.9578 |
3.1410 |
| C6 |
2.5551 |
1.5592 |
1.5733 |
2.8972 |
3.0574 |
| 2.5394 |
2.5394 |
3.5175 |
2.1963 |
2.2199 |
2.2192 |
3.9578 |
3.1410 |
3.5967 |
3.9929 |
1.1049 |
1.1057 |
3.5014 |
2.7179 |
2.8578 |
3.4977 |
| C7 |
2.5551 |
1.5592 |
2.8972 |
3.0574 |
1.5733 |
2.5394 |
| 2.5394 |
3.5175 |
2.1963 |
3.9578 |
3.1410 |
3.5967 |
3.9929 |
2.2199 |
2.2192 |
2.8578 |
3.4977 |
1.1048 |
1.1057 |
3.5014 |
2.7179 |
| C8 |
2.5551 |
1.5592 |
3.0574 |
1.5733 |
2.8972 |
2.5394 |
2.5394 |
| 3.5175 |
2.1963 |
3.5967 |
3.9929 |
2.2199 |
2.2192 |
3.9578 |
3.1410 |
3.5014 |
2.7179 |
2.8578 |
3.4977 |
1.1048 |
1.1057 |
| H9 |
1.1047 |
3.7280 |
2.1963 |
2.1963 |
2.1963 |
3.5175 |
3.5175 |
3.5175 |
| 4.8327 |
2.4797 |
2.5643 |
2.4797 |
2.5643 |
2.4797 |
2.5643 |
4.2897 |
4.0958 |
4.2897 |
4.0958 |
4.2897 |
4.0958 |
| H10 |
3.7280 |
1.1047 |
3.5175 |
3.5175 |
3.5175 |
2.1963 |
2.1963 |
2.1963 |
4.8327 |
| 4.2897 |
4.0958 |
4.2897 |
4.0958 |
4.2897 |
4.0958 |
2.4797 |
2.5643 |
2.4797 |
2.5643 |
2.4797 |
2.5643 |
| H11 |
2.1980 |
3.3886 |
1.1049 |
2.8578 |
3.5014 |
2.2199 |
3.9578 |
3.5967 |
2.4797 |
4.2897 |
| 1.7753 |
3.8063 |
2.5915 |
3.8063 |
4.3503 |
2.8705 |
2.3669 |
4.9887 |
4.2328 |
3.8903 |
4.6182 |
| H12 |
2.1884 |
3.2133 |
1.1057 |
3.4977 |
2.7179 |
2.2192 |
3.1410 |
3.9929 |
2.5643 |
4.0958 |
1.7753 |
| 4.3503 |
3.7642 |
2.5915 |
3.7642 |
2.3669 |
3.0167 |
4.2328 |
3.0423 |
4.6182 |
4.8319 |
| H13 |
2.1980 |
3.3886 |
3.5014 |
1.1048 |
2.8578 |
3.9578 |
3.5967 |
2.2199 |
2.4797 |
4.2897 |
3.8063 |
4.3503 |
| 1.7753 |
3.8063 |
2.5915 |
4.9887 |
4.2328 |
3.8903 |
4.6182 |
2.8705 |
2.3669 |
| H14 |
2.1884 |
3.2133 |
2.7179 |
1.1057 |
3.4977 |
3.1410 |
3.9929 |
2.2192 |
2.5643 |
4.0958 |
2.5915 |
3.7642 |
1.7753 |
| 4.3503 |
3.7642 |
4.2328 |
3.0423 |
4.6182 |
4.8319 |
2.3669 |
3.0167 |
| H15 |
2.1980 |
3.3886 |
2.8578 |
3.5014 |
1.1048 |
3.5967 |
2.2199 |
3.9578 |
2.4797 |
4.2897 |
3.8063 |
2.5915 |
3.8063 |
4.3503 |
| 1.7753 |
3.8903 |
4.6182 |
2.8705 |
2.3669 |
4.9887 |
4.2328 |
| H16 |
2.1884 |
3.2133 |
3.4977 |
2.7179 |
1.1057 |
3.9929 |
2.2192 |
3.1410 |
2.5643 |
4.0958 |
4.3503 |
3.7642 |
2.5915 |
3.7642 |
1.7753 |
| 4.6182 |
4.8319 |
2.3669 |
3.0167 |
4.2328 |
3.0423 |
| H17 |
3.3886 |
2.1980 |
2.2199 |
3.9578 |
3.5967 |
1.1049 |
2.8578 |
3.5014 |
4.2897 |
2.4797 |
2.8705 |
2.3669 |
4.9887 |
4.2328 |
3.8903 |
4.6182 |
| 1.7753 |
3.8063 |
2.5915 |
3.8063 |
4.3503 |
| H18 |
3.2133 |
2.1884 |
2.2192 |
3.1410 |
3.9929 |
1.1057 |
3.4977 |
2.7179 |
4.0958 |
2.5643 |
2.3669 |
3.0167 |
4.2328 |
3.0423 |
4.6182 |
4.8319 |
1.7753 |
| 4.3503 |
3.7642 |
2.5915 |
3.7642 |
| H19 |
3.3886 |
2.1980 |
3.9578 |
3.5967 |
2.2199 |
3.5014 |
1.1048 |
2.8578 |
4.2897 |
2.4797 |
4.9887 |
4.2328 |
3.8903 |
4.6182 |
2.8705 |
2.3669 |
3.8063 |
4.3503 |
| 1.7753 |
3.8063 |
2.5915 |
| H20 |
3.2133 |
2.1884 |
3.1410 |
3.9929 |
2.2192 |
2.7179 |
1.1057 |
3.4977 |
4.0958 |
2.5643 |
4.2328 |
3.0423 |
4.6182 |
4.8319 |
2.3669 |
3.0167 |
2.5915 |
3.7642 |
1.7753 |
| 4.3503 |
3.7642 |
| H21 |
3.3886 |
2.1980 |
3.5967 |
2.2199 |
3.9578 |
2.8578 |
3.5014 |
1.1048 |
4.2897 |
2.4797 |
3.8903 |
4.6182 |
2.8705 |
2.3669 |
4.9887 |
4.2328 |
3.8063 |
2.5915 |
3.8063 |
4.3503 |
| 1.7753 |
| H22 |
3.2133 |
2.1884 |
3.9929 |
2.2192 |
3.1410 |
3.4977 |
2.7179 |
1.1057 |
4.0958 |
2.5643 |
4.6182 |
4.8319 |
2.3669 |
3.0167 |
4.2328 |
3.0423 |
4.3503 |
3.7642 |
2.5915 |
3.7642 |
1.7753 |
|
Maximum atom distance is 4.9887Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.309 |
|
C1 |
C4 |
C8 |
109.309 |
|
C1 |
C5 |
C7 |
109.309 |
|
C2 |
C6 |
C3 |
109.309 |
|
C2 |
C7 |
C5 |
109.309 |
|
C2 |
C8 |
C4 |
109.309 |
|
C3 |
C1 |
C4 |
109.042 |
|
C3 |
C1 |
C5 |
109.042 |
|
C4 |
C1 |
C5 |
109.042 |
|
C6 |
C2 |
C7 |
109.042 |
|
C6 |
C2 |
C8 |
109.042 |
|
C7 |
C2 |
C8 |
109.042 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
110.019 |
|
C1 |
C3 |
H12 |
109.220 |
|
C1 |
C4 |
H13 |
110.019 |
|
C1 |
C4 |
H14 |
109.220 |
|
C1 |
C5 |
H15 |
110.019 |
|
C1 |
C5 |
H17 |
69.735 |
|
C2 |
C6 |
H17 |
110.019 |
|
C2 |
C6 |
H18 |
109.220 |
|
C2 |
C7 |
H19 |
110.019 |
|
C2 |
C7 |
H20 |
109.220 |
|
C2 |
C8 |
H21 |
110.019 |
|
C2 |
C8 |
H22 |
109.220 |
|
C3 |
C1 |
H9 |
109.897 |
|
C3 |
C6 |
H17 |
110.753 |
|
C3 |
C6 |
H18 |
110.652 |
|
C4 |
C1 |
H9 |
109.897 |
|
C4 |
C8 |
H21 |
110.753 |
|
C4 |
C8 |
H22 |
110.652 |
|
C5 |
C1 |
H9 |
109.897 |
|
C5 |
C7 |
H19 |
110.753 |
|
C5 |
C7 |
H20 |
110.652 |
|
C6 |
C2 |
H10 |
109.897 |
|
C6 |
C3 |
H11 |
110.753 |
|
C6 |
C3 |
H12 |
110.652 |
|
C7 |
C2 |
H10 |
109.897 |
|
C7 |
C5 |
H15 |
110.753 |
|
C7 |
C5 |
H16 |
110.652 |
|
C8 |
C2 |
H10 |
109.897 |
|
C8 |
C4 |
H13 |
110.753 |
|
C8 |
C4 |
H14 |
110.652 |
|
H11 |
C3 |
H12 |
106.852 |
|
H13 |
C4 |
H14 |
106.852 |
|
H15 |
C5 |
H16 |
106.852 |
|
H17 |
C6 |
H18 |
106.852 |
|
H19 |
C7 |
H20 |
106.852 |
|
H21 |
C8 |
H22 |
106.852 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.