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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
MP2=FULL/6-31G(2df,p)
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2869 |
|
1.2869 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2869 |
|
-1.2869 |
0.0000 |
0.0000 |
| C3 |
-0.1289 |
1.4266 |
0.7601 |
|
0.7601 |
-0.9119 |
1.1046 |
| C4 |
1.2999 |
-0.6016 |
0.7601 |
|
0.7601 |
1.4126 |
0.2375 |
| C5 |
-1.1710 |
-0.8249 |
0.7601 |
|
0.7601 |
-0.5006 |
-1.3421 |
| C6 |
0.1289 |
1.4266 |
-0.7601 |
|
-0.7601 |
-0.6992 |
1.2502 |
| C7 |
-1.2999 |
-0.6016 |
-0.7601 |
|
-0.7601 |
-0.7331 |
-1.2306 |
| C8 |
1.1710 |
-0.8249 |
-0.7601 |
|
-0.7601 |
1.4322 |
-0.0196 |
| H9 |
0.0000 |
0.0000 |
2.3787 |
|
2.3787 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3787 |
|
-2.3787 |
0.0000 |
0.0000 |
| H11 |
0.5784 |
2.0827 |
1.2697 |
|
1.2697 |
-0.6987 |
2.0455 |
| H12 |
-1.1295 |
1.8048 |
0.9806 |
|
0.9806 |
-1.9513 |
0.8517 |
| H13 |
1.5145 |
-1.5423 |
1.2697 |
|
1.2697 |
2.1208 |
-0.4177 |
| H14 |
2.1277 |
0.0757 |
0.9806 |
|
0.9806 |
1.7133 |
1.2640 |
| H15 |
-2.0929 |
-0.5404 |
1.2697 |
|
1.2697 |
-1.4221 |
-1.6278 |
| H16 |
-0.9983 |
-1.8805 |
0.9806 |
|
0.9806 |
0.2380 |
-2.1157 |
| H17 |
-0.5784 |
2.0827 |
-1.2697 |
|
-1.2697 |
-1.6534 |
1.3923 |
| H18 |
1.1295 |
1.8048 |
-0.9806 |
|
-0.9806 |
-0.0870 |
2.1273 |
| H19 |
-1.5145 |
-1.5423 |
-1.2697 |
|
-1.2697 |
-0.3790 |
-2.1280 |
| H20 |
-2.1277 |
0.0757 |
-0.9806 |
|
-0.9806 |
-1.7988 |
-1.1390 |
| H21 |
2.0929 |
-0.5404 |
-1.2697 |
|
-1.2697 |
2.0324 |
0.7358 |
| H22 |
0.9983 |
-1.8805 |
-0.9806 |
|
-0.9806 |
1.8858 |
-0.9883 |
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 |
| 2.5739 |
1.5262 |
1.5262 |
1.5262 |
2.4984 |
2.4984 |
2.4984 |
1.0918 |
3.6657 |
2.1616 |
2.1510 |
2.1616 |
2.1510 |
2.1616 |
2.1510 |
3.3480 |
3.1104 |
3.3480 |
3.1104 |
3.3480 |
3.1104 |
| C2 |
2.5739 |
| 2.4984 |
2.4984 |
2.4984 |
1.5262 |
1.5262 |
1.5262 |
3.6657 |
1.0918 |
3.3480 |
3.1104 |
3.3480 |
3.1104 |
3.3480 |
3.1104 |
2.1616 |
2.1510 |
2.1616 |
2.1510 |
2.1616 |
2.1510 |
| C3 |
1.5262 |
2.4984 |
| 2.4810 |
2.4810 |
1.5418 |
2.7920 |
3.0116 |
2.1614 |
3.4502 |
1.0912 |
1.0921 |
3.4314 |
2.6393 |
2.8260 |
3.4266 |
2.1801 |
2.1809 |
3.8541 |
2.9749 |
3.5952 |
3.9035 |
| C4 |
1.5262 |
2.4984 |
2.4810 |
| 2.4810 |
2.7920 |
3.0116 |
1.5418 |
2.1614 |
3.4502 |
2.8260 |
3.4266 |
1.0912 |
1.0921 |
3.4314 |
2.6393 |
3.8541 |
2.9749 |
3.5952 |
3.9035 |
2.1801 |
2.1809 |
| C5 |
1.5262 |
2.4984 |
2.4810 |
2.4810 |
| 3.0116 |
1.5418 |
2.7920 |
2.1614 |
3.4502 |
3.4314 |
2.6393 |
2.8260 |
3.4266 |
1.0912 |
1.0921 |
3.5952 |
3.9035 |
2.1801 |
2.1809 |
3.8541 |
2.9749 |
| C6 |
2.4984 |
1.5262 |
1.5418 |
2.7920 |
3.0116 |
| 2.4810 |
2.4810 |
3.4502 |
2.1614 |
2.1801 |
2.1809 |
3.8541 |
2.9749 |
3.5952 |
3.9035 |
1.0912 |
1.0921 |
3.4314 |
2.6393 |
2.8260 |
3.4266 |
| C7 |
2.4984 |
1.5262 |
2.7920 |
3.0116 |
1.5418 |
2.4810 |
| 2.4810 |
3.4502 |
2.1614 |
3.8541 |
2.9749 |
3.5952 |
3.9035 |
2.1801 |
2.1809 |
2.8260 |
3.4266 |
1.0912 |
1.0921 |
3.4314 |
2.6393 |
| C8 |
2.4984 |
1.5262 |
3.0116 |
1.5418 |
2.7920 |
2.4810 |
2.4810 |
| 3.4502 |
2.1614 |
3.5952 |
3.9035 |
2.1801 |
2.1809 |
3.8541 |
2.9749 |
3.4314 |
2.6393 |
2.8260 |
3.4266 |
1.0912 |
1.0921 |
| H9 |
1.0918 |
3.6657 |
2.1614 |
2.1614 |
2.1614 |
3.4502 |
3.4502 |
3.4502 |
| 4.7575 |
2.4294 |
2.5471 |
2.4294 |
2.5471 |
2.4294 |
2.5471 |
4.2407 |
3.9772 |
4.2407 |
3.9772 |
4.2407 |
3.9772 |
| H10 |
3.6657 |
1.0918 |
3.4502 |
3.4502 |
3.4502 |
2.1614 |
2.1614 |
2.1614 |
4.7575 |
| 4.2407 |
3.9772 |
4.2407 |
3.9772 |
4.2407 |
3.9772 |
2.4294 |
2.5471 |
2.4294 |
2.5471 |
2.4294 |
2.5471 |
| H11 |
2.1616 |
3.3480 |
1.0912 |
2.8260 |
3.4314 |
2.1801 |
3.8541 |
3.5952 |
2.4294 |
4.2407 |
| 1.7543 |
3.7439 |
2.5518 |
3.7439 |
4.2751 |
2.7906 |
2.3334 |
4.8959 |
4.0516 |
3.9526 |
4.5768 |
| H12 |
2.1510 |
3.1104 |
1.0921 |
3.4266 |
2.6393 |
2.1809 |
2.9749 |
3.9035 |
2.5471 |
3.9772 |
1.7543 |
| 4.2751 |
3.6877 |
2.5518 |
3.6877 |
2.3334 |
2.9914 |
4.0516 |
2.7986 |
4.5768 |
4.6856 |
| H13 |
2.1616 |
3.3480 |
3.4314 |
1.0912 |
2.8260 |
3.8541 |
3.5952 |
2.1801 |
2.4294 |
4.2407 |
3.7439 |
4.2751 |
| 1.7543 |
3.7439 |
2.5518 |
4.8959 |
4.0516 |
3.9526 |
4.5768 |
2.7906 |
2.3334 |
| H14 |
2.1510 |
3.1104 |
2.6393 |
1.0921 |
3.4266 |
2.9749 |
3.9035 |
2.1809 |
2.5471 |
3.9772 |
2.5518 |
3.6877 |
1.7543 |
| 4.2751 |
3.6877 |
4.0516 |
2.7986 |
4.5768 |
4.6856 |
2.3334 |
2.9914 |
| H15 |
2.1616 |
3.3480 |
2.8260 |
3.4314 |
1.0912 |
3.5952 |
2.1801 |
3.8541 |
2.4294 |
4.2407 |
3.7439 |
2.5518 |
3.7439 |
4.2751 |
| 1.7543 |
3.9526 |
4.5768 |
2.7906 |
2.3334 |
4.8959 |
4.0516 |
| H16 |
2.1510 |
3.1104 |
3.4266 |
2.6393 |
1.0921 |
3.9035 |
2.1809 |
2.9749 |
2.5471 |
3.9772 |
4.2751 |
3.6877 |
2.5518 |
3.6877 |
1.7543 |
| 4.5768 |
4.6856 |
2.3334 |
2.9914 |
4.0516 |
2.7986 |
| H17 |
3.3480 |
2.1616 |
2.1801 |
3.8541 |
3.5952 |
1.0912 |
2.8260 |
3.4314 |
4.2407 |
2.4294 |
2.7906 |
2.3334 |
4.8959 |
4.0516 |
3.9526 |
4.5768 |
| 1.7543 |
3.7439 |
2.5518 |
3.7439 |
4.2751 |
| H18 |
3.1104 |
2.1510 |
2.1809 |
2.9749 |
3.9035 |
1.0921 |
3.4266 |
2.6393 |
3.9772 |
2.5471 |
2.3334 |
2.9914 |
4.0516 |
2.7986 |
4.5768 |
4.6856 |
1.7543 |
| 4.2751 |
3.6877 |
2.5518 |
3.6877 |
| H19 |
3.3480 |
2.1616 |
3.8541 |
3.5952 |
2.1801 |
3.4314 |
1.0912 |
2.8260 |
4.2407 |
2.4294 |
4.8959 |
4.0516 |
3.9526 |
4.5768 |
2.7906 |
2.3334 |
3.7439 |
4.2751 |
| 1.7543 |
3.7439 |
2.5518 |
| H20 |
3.1104 |
2.1510 |
2.9749 |
3.9035 |
2.1809 |
2.6393 |
1.0921 |
3.4266 |
3.9772 |
2.5471 |
4.0516 |
2.7986 |
4.5768 |
4.6856 |
2.3334 |
2.9914 |
2.5518 |
3.6877 |
1.7543 |
| 4.2751 |
3.6877 |
| H21 |
3.3480 |
2.1616 |
3.5952 |
2.1801 |
3.8541 |
2.8260 |
3.4314 |
1.0912 |
4.2407 |
2.4294 |
3.9526 |
4.5768 |
2.7906 |
2.3334 |
4.8959 |
4.0516 |
3.7439 |
2.5518 |
3.7439 |
4.2751 |
| 1.7543 |
| H22 |
3.1104 |
2.1510 |
3.9035 |
2.1809 |
2.9749 |
3.4266 |
2.6393 |
1.0921 |
3.9772 |
2.5471 |
4.5768 |
4.6856 |
2.3334 |
2.9914 |
4.0516 |
2.7986 |
4.2751 |
3.6877 |
2.5518 |
3.6877 |
1.7543 |
|
Maximum atom distance is 4.8959Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.040 |
|
C1 |
C4 |
C8 |
109.040 |
|
C1 |
C5 |
C7 |
109.040 |
|
C2 |
C6 |
C3 |
109.040 |
|
C2 |
C7 |
C5 |
109.040 |
|
C2 |
C8 |
C4 |
109.040 |
|
C3 |
C1 |
C4 |
108.738 |
|
C3 |
C1 |
C5 |
108.738 |
|
C4 |
C1 |
C5 |
108.738 |
|
C6 |
C2 |
C7 |
108.738 |
|
C6 |
C2 |
C8 |
108.738 |
|
C7 |
C2 |
C8 |
108.738 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
110.246 |
|
C1 |
C3 |
H12 |
109.354 |
|
C1 |
C4 |
H13 |
110.246 |
|
C1 |
C4 |
H14 |
109.354 |
|
C1 |
C5 |
H15 |
110.246 |
|
C1 |
C5 |
H17 |
68.365 |
|
C2 |
C6 |
H17 |
110.246 |
|
C2 |
C6 |
H18 |
109.354 |
|
C2 |
C7 |
H19 |
110.246 |
|
C2 |
C7 |
H20 |
109.354 |
|
C2 |
C8 |
H21 |
110.246 |
|
C2 |
C8 |
H22 |
109.354 |
|
C3 |
C1 |
H9 |
110.195 |
|
C3 |
C6 |
H17 |
110.618 |
|
C3 |
C6 |
H18 |
110.626 |
|
C4 |
C1 |
H9 |
110.195 |
|
C4 |
C8 |
H21 |
110.618 |
|
C4 |
C8 |
H22 |
110.626 |
|
C5 |
C1 |
H9 |
110.195 |
|
C5 |
C7 |
H19 |
110.618 |
|
C5 |
C7 |
H20 |
110.626 |
|
C6 |
C2 |
H10 |
110.195 |
|
C6 |
C3 |
H11 |
110.618 |
|
C6 |
C3 |
H12 |
110.626 |
|
C7 |
C2 |
H10 |
110.195 |
|
C7 |
C5 |
H15 |
110.618 |
|
C7 |
C5 |
H16 |
110.626 |
|
C8 |
C2 |
H10 |
110.195 |
|
C8 |
C4 |
H13 |
110.618 |
|
C8 |
C4 |
H14 |
110.626 |
|
H11 |
C3 |
H12 |
106.936 |
|
H13 |
C4 |
H14 |
106.936 |
|
H15 |
C5 |
H16 |
106.936 |
|
H17 |
C6 |
H18 |
106.936 |
|
H19 |
C7 |
H20 |
106.936 |
|
H21 |
C8 |
H22 |
106.936 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.