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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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 |
1.2956 |
|
-1.2956 |
-0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2956 |
|
1.2956 |
0.0000 |
-0.0000 |
| C3 |
-0.1087 |
1.4401 |
0.7681 |
|
-0.7681 |
1.4401 |
-0.1087 |
| C4 |
1.3015 |
-0.6259 |
0.7681 |
|
-0.7681 |
-0.6259 |
1.3015 |
| C5 |
-1.1928 |
-0.8142 |
0.7681 |
|
-0.7681 |
-0.8142 |
-1.1928 |
| C6 |
0.1087 |
1.4401 |
-0.7681 |
|
0.7681 |
1.4401 |
0.1087 |
| C7 |
-1.3015 |
-0.6259 |
-0.7681 |
|
0.7681 |
-0.6259 |
-1.3015 |
| C8 |
1.1928 |
-0.8142 |
-0.7681 |
|
0.7681 |
-0.8142 |
1.1928 |
| H9 |
0.0000 |
0.0000 |
2.3890 |
|
-2.3889 |
-0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3890 |
|
2.3889 |
0.0000 |
-0.0000 |
| H11 |
0.6259 |
2.0803 |
1.2630 |
|
-1.2630 |
2.0803 |
0.6259 |
| H12 |
-1.0951 |
1.8420 |
1.0174 |
|
-1.0174 |
1.8420 |
-1.0951 |
| H13 |
1.4887 |
-1.5822 |
1.2630 |
|
-1.2630 |
-1.5822 |
1.4887 |
| H14 |
2.1428 |
0.0274 |
1.0174 |
|
-1.0174 |
0.0274 |
2.1428 |
| H15 |
-2.1146 |
-0.4982 |
1.2630 |
|
-1.2630 |
-0.4982 |
-2.1145 |
| H16 |
-1.0476 |
-1.8694 |
1.0174 |
|
-1.0174 |
-1.8694 |
-1.0476 |
| H17 |
-0.6259 |
2.0803 |
-1.2630 |
|
1.2630 |
2.0803 |
-0.6259 |
| H18 |
1.0951 |
1.8420 |
-1.0174 |
|
1.0174 |
1.8420 |
1.0951 |
| H19 |
-1.4887 |
-1.5822 |
-1.2630 |
|
1.2630 |
-1.5822 |
-1.4887 |
| H20 |
-2.1428 |
0.0274 |
-1.0174 |
|
1.0174 |
0.0274 |
-2.1428 |
| H21 |
2.1146 |
-0.4982 |
-1.2630 |
|
1.2630 |
-0.4982 |
2.1145 |
| H22 |
1.0476 |
-1.8694 |
-1.0174 |
|
1.0174 |
-1.8694 |
1.0476 |
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 |
| 2.5912 |
1.5375 |
1.5375 |
1.5375 |
2.5188 |
2.5188 |
2.5188 |
1.0933 |
3.6846 |
2.1727 |
2.1609 |
2.1727 |
2.1609 |
2.1727 |
2.1609 |
3.3565 |
3.1531 |
3.3565 |
3.1531 |
3.3565 |
3.1531 |
| C2 |
2.5912 |
| 2.5188 |
2.5188 |
2.5188 |
1.5375 |
1.5375 |
1.5375 |
3.6846 |
1.0933 |
3.3565 |
3.1531 |
3.3565 |
3.1531 |
3.3565 |
3.1531 |
2.1727 |
2.1609 |
2.1727 |
2.1609 |
2.1727 |
2.1609 |
| C3 |
1.5375 |
2.5188 |
| 2.5014 |
2.5014 |
1.5515 |
2.8374 |
3.0225 |
2.1709 |
3.4717 |
1.0929 |
1.0939 |
3.4541 |
2.6696 |
2.8329 |
3.4491 |
2.1915 |
2.1906 |
3.8940 |
3.0530 |
3.5812 |
3.9342 |
| C4 |
1.5375 |
2.5188 |
2.5014 |
| 2.5014 |
2.8374 |
3.0225 |
1.5515 |
2.1709 |
3.4717 |
2.8329 |
3.4491 |
1.0929 |
1.0939 |
3.4541 |
2.6696 |
3.8940 |
3.0530 |
3.5812 |
3.9342 |
2.1915 |
2.1906 |
| C5 |
1.5375 |
2.5188 |
2.5014 |
2.5014 |
| 3.0225 |
1.5515 |
2.8374 |
2.1709 |
3.4717 |
3.4541 |
2.6696 |
2.8329 |
3.4491 |
1.0929 |
1.0939 |
3.5812 |
3.9342 |
2.1915 |
2.1906 |
3.8940 |
3.0530 |
| C6 |
2.5188 |
1.5375 |
1.5515 |
2.8374 |
3.0225 |
| 2.5014 |
2.5014 |
3.4717 |
2.1709 |
2.1915 |
2.1906 |
3.8940 |
3.0530 |
3.5812 |
3.9342 |
1.0929 |
1.0939 |
3.4541 |
2.6696 |
2.8329 |
3.4491 |
| C7 |
2.5188 |
1.5375 |
2.8374 |
3.0225 |
1.5515 |
2.5014 |
| 2.5014 |
3.4717 |
2.1709 |
3.8940 |
3.0530 |
3.5812 |
3.9342 |
2.1915 |
2.1906 |
2.8329 |
3.4491 |
1.0929 |
1.0939 |
3.4541 |
2.6696 |
| C8 |
2.5188 |
1.5375 |
3.0225 |
1.5515 |
2.8374 |
2.5014 |
2.5014 |
| 3.4717 |
2.1709 |
3.5812 |
3.9342 |
2.1915 |
2.1906 |
3.8940 |
3.0530 |
3.4541 |
2.6696 |
2.8329 |
3.4491 |
1.0929 |
1.0939 |
| H9 |
1.0933 |
3.6846 |
2.1709 |
2.1709 |
2.1709 |
3.4717 |
3.4717 |
3.4717 |
| 4.7779 |
2.4469 |
2.5443 |
2.4469 |
2.5443 |
2.4469 |
2.5443 |
4.2492 |
4.0243 |
4.2492 |
4.0243 |
4.2492 |
4.0243 |
| H10 |
3.6846 |
1.0933 |
3.4717 |
3.4717 |
3.4717 |
2.1709 |
2.1709 |
2.1709 |
4.7779 |
| 4.2492 |
4.0243 |
4.2492 |
4.0243 |
4.2492 |
4.0243 |
2.4469 |
2.5443 |
2.4469 |
2.5443 |
2.4469 |
2.5443 |
| H11 |
2.1727 |
3.3565 |
1.0929 |
2.8329 |
3.4541 |
2.1915 |
3.8940 |
3.5812 |
2.4469 |
4.2492 |
| 1.7547 |
3.7628 |
2.5643 |
3.7628 |
4.2967 |
2.8191 |
2.3403 |
4.9260 |
4.1328 |
3.9045 |
4.5802 |
| H12 |
2.1609 |
3.1531 |
1.0939 |
3.4491 |
2.6696 |
2.1906 |
3.0530 |
3.9342 |
2.5443 |
4.0243 |
1.7547 |
| 4.2967 |
3.7117 |
2.5643 |
3.7117 |
2.3403 |
2.9896 |
4.1328 |
2.9207 |
4.5802 |
4.7441 |
| H13 |
2.1727 |
3.3565 |
3.4541 |
1.0929 |
2.8329 |
3.8940 |
3.5812 |
2.1915 |
2.4469 |
4.2492 |
3.7628 |
4.2967 |
| 1.7547 |
3.7628 |
2.5643 |
4.9260 |
4.1328 |
3.9045 |
4.5802 |
2.8191 |
2.3403 |
| H14 |
2.1609 |
3.1531 |
2.6696 |
1.0939 |
3.4491 |
3.0530 |
3.9342 |
2.1906 |
2.5443 |
4.0243 |
2.5643 |
3.7117 |
1.7547 |
| 4.2967 |
3.7117 |
4.1328 |
2.9207 |
4.5802 |
4.7441 |
2.3403 |
2.9896 |
| H15 |
2.1727 |
3.3565 |
2.8329 |
3.4541 |
1.0929 |
3.5812 |
2.1915 |
3.8940 |
2.4469 |
4.2492 |
3.7628 |
2.5643 |
3.7628 |
4.2967 |
| 1.7547 |
3.9045 |
4.5802 |
2.8191 |
2.3403 |
4.9260 |
4.1328 |
| H16 |
2.1609 |
3.1531 |
3.4491 |
2.6696 |
1.0939 |
3.9342 |
2.1906 |
3.0530 |
2.5443 |
4.0243 |
4.2967 |
3.7117 |
2.5643 |
3.7117 |
1.7547 |
| 4.5802 |
4.7441 |
2.3403 |
2.9896 |
4.1328 |
2.9207 |
| H17 |
3.3565 |
2.1727 |
2.1915 |
3.8940 |
3.5812 |
1.0929 |
2.8329 |
3.4541 |
4.2492 |
2.4469 |
2.8191 |
2.3403 |
4.9260 |
4.1328 |
3.9045 |
4.5802 |
| 1.7547 |
3.7628 |
2.5643 |
3.7628 |
4.2967 |
| H18 |
3.1531 |
2.1609 |
2.1906 |
3.0530 |
3.9342 |
1.0939 |
3.4491 |
2.6696 |
4.0243 |
2.5443 |
2.3403 |
2.9896 |
4.1328 |
2.9207 |
4.5802 |
4.7441 |
1.7547 |
| 4.2967 |
3.7117 |
2.5643 |
3.7117 |
| H19 |
3.3565 |
2.1727 |
3.8940 |
3.5812 |
2.1915 |
3.4541 |
1.0929 |
2.8329 |
4.2492 |
2.4469 |
4.9260 |
4.1328 |
3.9045 |
4.5802 |
2.8191 |
2.3403 |
3.7628 |
4.2967 |
| 1.7547 |
3.7628 |
2.5643 |
| H20 |
3.1531 |
2.1609 |
3.0530 |
3.9342 |
2.1906 |
2.6696 |
1.0939 |
3.4491 |
4.0243 |
2.5443 |
4.1328 |
2.9207 |
4.5802 |
4.7441 |
2.3403 |
2.9896 |
2.5643 |
3.7117 |
1.7547 |
| 4.2967 |
3.7117 |
| H21 |
3.3565 |
2.1727 |
3.5812 |
2.1915 |
3.8940 |
2.8329 |
3.4541 |
1.0929 |
4.2492 |
2.4469 |
3.9045 |
4.5802 |
2.8191 |
2.3403 |
4.9260 |
4.1328 |
3.7628 |
2.5643 |
3.7628 |
4.2967 |
| 1.7547 |
| H22 |
3.1531 |
2.1609 |
3.9342 |
2.1906 |
3.0530 |
3.4491 |
2.6696 |
1.0939 |
4.0243 |
2.5443 |
4.5802 |
4.7441 |
2.3403 |
2.9896 |
4.1328 |
2.9207 |
4.2967 |
3.7117 |
2.5643 |
3.7117 |
1.7547 |
|
Maximum atom distance is 4.9260Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.257 |
|
C1 |
C4 |
C8 |
109.257 |
|
C1 |
C5 |
C7 |
109.257 |
|
C2 |
C6 |
C3 |
109.257 |
|
C2 |
C7 |
C5 |
109.257 |
|
C2 |
C8 |
C4 |
109.257 |
|
C3 |
C1 |
C4 |
108.869 |
|
C3 |
C1 |
C5 |
108.869 |
|
C4 |
C1 |
C5 |
108.869 |
|
C6 |
C2 |
C7 |
108.869 |
|
C6 |
C2 |
C8 |
108.869 |
|
C7 |
C2 |
C8 |
108.869 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
110.230 |
|
C1 |
C3 |
H12 |
109.249 |
|
C1 |
C4 |
H13 |
110.230 |
|
C1 |
C4 |
H14 |
109.249 |
|
C1 |
C5 |
H15 |
110.230 |
|
C1 |
C5 |
H17 |
69.130 |
|
C2 |
C6 |
H17 |
110.230 |
|
C2 |
C6 |
H18 |
109.249 |
|
C2 |
C7 |
H19 |
110.230 |
|
C2 |
C7 |
H20 |
109.249 |
|
C2 |
C8 |
H21 |
110.230 |
|
C2 |
C8 |
H22 |
109.249 |
|
C3 |
C1 |
H9 |
110.067 |
|
C3 |
C6 |
H17 |
110.741 |
|
C3 |
C6 |
H18 |
110.612 |
|
C4 |
C1 |
H9 |
110.067 |
|
C4 |
C8 |
H21 |
110.741 |
|
C4 |
C8 |
H22 |
110.612 |
|
C5 |
C1 |
H9 |
110.067 |
|
C5 |
C7 |
H19 |
110.741 |
|
C5 |
C7 |
H20 |
110.612 |
|
C6 |
C2 |
H10 |
110.067 |
|
C6 |
C3 |
H11 |
110.741 |
|
C6 |
C3 |
H12 |
110.612 |
|
C7 |
C2 |
H10 |
110.067 |
|
C7 |
C5 |
H15 |
110.741 |
|
C7 |
C5 |
H16 |
110.612 |
|
C8 |
C2 |
H10 |
110.067 |
|
C8 |
C4 |
H13 |
110.741 |
|
C8 |
C4 |
H14 |
110.612 |
|
H11 |
C3 |
H12 |
106.718 |
|
H13 |
C4 |
H14 |
106.718 |
|
H15 |
C5 |
H16 |
106.718 |
|
H17 |
C6 |
H18 |
106.718 |
|
H19 |
C7 |
H20 |
106.718 |
|
H21 |
C8 |
H22 |
106.718 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.