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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 D3
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/cc-pVDZ
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2927 |
|
1.2927 |
0.0000 |
-0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2927 |
|
-1.2927 |
0.0000 |
0.0000 |
| C3 |
-0.1052 |
1.4348 |
0.7679 |
|
0.7679 |
1.4348 |
-0.1052 |
| C4 |
1.2952 |
-0.6263 |
0.7679 |
|
0.7679 |
-0.6263 |
1.2952 |
| C5 |
-1.1900 |
-0.8085 |
0.7679 |
|
0.7679 |
-0.8085 |
-1.1900 |
| C6 |
0.1052 |
1.4348 |
-0.7679 |
|
-0.7679 |
1.4348 |
0.1052 |
| C7 |
-1.2952 |
-0.6263 |
-0.7679 |
|
-0.7679 |
-0.6263 |
-1.2952 |
| C8 |
1.1900 |
-0.8085 |
-0.7679 |
|
-0.7679 |
-0.8085 |
1.1900 |
| H9 |
0.0000 |
0.0000 |
2.4050 |
|
2.4050 |
0.0000 |
-0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.4050 |
|
-2.4050 |
0.0000 |
0.0000 |
| H11 |
0.7387 |
2.0364 |
1.1772 |
|
1.1772 |
2.0364 |
0.7387 |
| H12 |
-1.0432 |
1.9341 |
1.2027 |
|
1.2027 |
1.9341 |
-1.0432 |
| H13 |
1.3942 |
-1.6579 |
1.1772 |
|
1.1772 |
-1.6579 |
1.3942 |
| H14 |
2.1966 |
-0.0637 |
1.2027 |
|
1.2027 |
-0.0637 |
2.1966 |
| H15 |
-2.1329 |
-0.3785 |
1.1772 |
|
1.1772 |
-0.3785 |
-2.1329 |
| H16 |
-1.1534 |
-1.8705 |
1.2027 |
|
1.2027 |
-1.8705 |
-1.1534 |
| H17 |
-0.7387 |
2.0364 |
-1.1772 |
|
-1.1772 |
2.0364 |
-0.7387 |
| H18 |
1.0432 |
1.9341 |
-1.2027 |
|
-1.2027 |
1.9341 |
1.0432 |
| H19 |
-1.3942 |
-1.6579 |
-1.1772 |
|
-1.1772 |
-1.6579 |
-1.3942 |
| H20 |
-2.1966 |
-0.0637 |
-1.2027 |
|
-1.2027 |
-0.0637 |
-2.1966 |
| H21 |
2.1329 |
-0.3785 |
-1.1772 |
|
-1.1772 |
-0.3785 |
2.1329 |
| H22 |
1.1534 |
-1.8705 |
-1.2027 |
|
-1.2027 |
-1.8705 |
1.1534 |
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 |
| 2.5854 |
1.5314 |
1.5314 |
1.5314 |
2.5132 |
2.5132 |
2.5132 |
1.1123 |
3.6977 |
2.1693 |
2.1994 |
2.1693 |
2.1994 |
2.1693 |
2.1994 |
3.2853 |
3.3251 |
3.2853 |
3.3251 |
3.2853 |
3.3251 |
| C2 |
2.5854 |
| 2.5132 |
2.5132 |
2.5132 |
1.5314 |
1.5314 |
1.5314 |
3.6977 |
1.1123 |
3.2853 |
3.3251 |
3.2853 |
3.3251 |
3.2853 |
3.3251 |
2.1693 |
2.1994 |
2.1693 |
2.1994 |
2.1693 |
2.1994 |
| C3 |
1.5314 |
2.5132 |
| 2.4919 |
2.4919 |
1.5502 |
2.8326 |
3.0115 |
2.1794 |
3.4839 |
1.1142 |
1.1481 |
3.4613 |
2.7808 |
2.7509 |
3.4947 |
2.1323 |
2.3348 |
3.8743 |
3.2408 |
3.4757 |
4.0488 |
| C4 |
1.5314 |
2.5132 |
2.4919 |
| 2.4919 |
2.8326 |
3.0115 |
1.5502 |
2.1794 |
3.4839 |
2.7509 |
3.4947 |
1.1142 |
1.1481 |
3.4613 |
2.7808 |
3.8743 |
3.2408 |
3.4757 |
4.0488 |
2.1323 |
2.3348 |
| C5 |
1.5314 |
2.5132 |
2.4919 |
2.4919 |
| 3.0115 |
1.5502 |
2.8326 |
2.1794 |
3.4839 |
3.4613 |
2.7808 |
2.7509 |
3.4947 |
1.1142 |
1.1481 |
3.4757 |
4.0488 |
2.1323 |
2.3348 |
3.8743 |
3.2408 |
| C6 |
2.5132 |
1.5314 |
1.5502 |
2.8326 |
3.0115 |
| 2.4919 |
2.4919 |
3.4839 |
2.1794 |
2.1323 |
2.3348 |
3.8743 |
3.2408 |
3.4757 |
4.0488 |
1.1142 |
1.1481 |
3.4613 |
2.7808 |
2.7509 |
3.4947 |
| C7 |
2.5132 |
1.5314 |
2.8326 |
3.0115 |
1.5502 |
2.4919 |
| 2.4919 |
3.4839 |
2.1794 |
3.8743 |
3.2408 |
3.4757 |
4.0488 |
2.1323 |
2.3348 |
2.7509 |
3.4947 |
1.1142 |
1.1481 |
3.4613 |
2.7808 |
| C8 |
2.5132 |
1.5314 |
3.0115 |
1.5502 |
2.8326 |
2.4919 |
2.4919 |
| 3.4839 |
2.1794 |
3.4757 |
4.0488 |
2.1323 |
2.3348 |
3.8743 |
3.2408 |
3.4613 |
2.7808 |
2.7509 |
3.4947 |
1.1142 |
1.1481 |
| H9 |
1.1123 |
3.6977 |
2.1794 |
2.1794 |
2.1794 |
3.4839 |
3.4839 |
3.4839 |
| 4.8100 |
2.4900 |
2.5049 |
2.4900 |
2.5049 |
2.4900 |
2.5049 |
4.1863 |
4.2243 |
4.1863 |
4.2243 |
4.1863 |
4.2243 |
| H10 |
3.6977 |
1.1123 |
3.4839 |
3.4839 |
3.4839 |
2.1794 |
2.1794 |
2.1794 |
4.8100 |
| 4.1863 |
4.2243 |
4.1863 |
4.2243 |
4.1863 |
4.2243 |
2.4900 |
2.5049 |
2.4900 |
2.5049 |
2.4900 |
2.5049 |
| H11 |
2.1693 |
3.2853 |
1.1142 |
2.7509 |
3.4613 |
2.1323 |
3.8743 |
3.4757 |
2.4900 |
4.1863 |
| 1.7850 |
3.7520 |
2.5566 |
3.7520 |
4.3410 |
2.7795 |
2.4015 |
4.8724 |
4.3232 |
3.6495 |
4.5934 |
| H12 |
2.1994 |
3.3251 |
1.1481 |
3.4947 |
2.7808 |
2.3348 |
3.2408 |
4.0488 |
2.5049 |
4.2243 |
1.7850 |
| 4.3410 |
3.8062 |
2.5566 |
3.8062 |
2.4015 |
3.1841 |
4.3232 |
3.3328 |
4.5934 |
5.0086 |
| H13 |
2.1693 |
3.2853 |
3.4613 |
1.1142 |
2.7509 |
3.8743 |
3.4757 |
2.1323 |
2.4900 |
4.1863 |
3.7520 |
4.3410 |
| 1.7850 |
3.7520 |
2.5566 |
4.8724 |
4.3232 |
3.6495 |
4.5934 |
2.7795 |
2.4015 |
| H14 |
2.1994 |
3.3251 |
2.7808 |
1.1481 |
3.4947 |
3.2408 |
4.0488 |
2.3348 |
2.5049 |
4.2243 |
2.5566 |
3.8062 |
1.7850 |
| 4.3410 |
3.8062 |
4.3232 |
3.3328 |
4.5934 |
5.0086 |
2.4015 |
3.1841 |
| H15 |
2.1693 |
3.2853 |
2.7509 |
3.4613 |
1.1142 |
3.4757 |
2.1323 |
3.8743 |
2.4900 |
4.1863 |
3.7520 |
2.5566 |
3.7520 |
4.3410 |
| 1.7850 |
3.6495 |
4.5934 |
2.7795 |
2.4015 |
4.8724 |
4.3232 |
| H16 |
2.1994 |
3.3251 |
3.4947 |
2.7808 |
1.1481 |
4.0488 |
2.3348 |
3.2408 |
2.5049 |
4.2243 |
4.3410 |
3.8062 |
2.5566 |
3.8062 |
1.7850 |
| 4.5934 |
5.0086 |
2.4015 |
3.1841 |
4.3232 |
3.3328 |
| H17 |
3.2853 |
2.1693 |
2.1323 |
3.8743 |
3.4757 |
1.1142 |
2.7509 |
3.4613 |
4.1863 |
2.4900 |
2.7795 |
2.4015 |
4.8724 |
4.3232 |
3.6495 |
4.5934 |
| 1.7850 |
3.7520 |
2.5566 |
3.7520 |
4.3410 |
| H18 |
3.3251 |
2.1994 |
2.3348 |
3.2408 |
4.0488 |
1.1481 |
3.4947 |
2.7808 |
4.2243 |
2.5049 |
2.4015 |
3.1841 |
4.3232 |
3.3328 |
4.5934 |
5.0086 |
1.7850 |
| 4.3410 |
3.8062 |
2.5566 |
3.8062 |
| H19 |
3.2853 |
2.1693 |
3.8743 |
3.4757 |
2.1323 |
3.4613 |
1.1142 |
2.7509 |
4.1863 |
2.4900 |
4.8724 |
4.3232 |
3.6495 |
4.5934 |
2.7795 |
2.4015 |
3.7520 |
4.3410 |
| 1.7850 |
3.7520 |
2.5566 |
| H20 |
3.3251 |
2.1994 |
3.2408 |
4.0488 |
2.3348 |
2.7808 |
1.1481 |
3.4947 |
4.2243 |
2.5049 |
4.3232 |
3.3328 |
4.5934 |
5.0086 |
2.4015 |
3.1841 |
2.5566 |
3.8062 |
1.7850 |
| 4.3410 |
3.8062 |
| H21 |
3.2853 |
2.1693 |
3.4757 |
2.1323 |
3.8743 |
2.7509 |
3.4613 |
1.1142 |
4.1863 |
2.4900 |
3.6495 |
4.5934 |
2.7795 |
2.4015 |
4.8724 |
4.3232 |
3.7520 |
2.5566 |
3.7520 |
4.3410 |
| 1.7850 |
| H22 |
3.3251 |
2.1994 |
4.0488 |
2.3348 |
3.2408 |
3.4947 |
2.7808 |
1.1481 |
4.2243 |
2.5049 |
4.5934 |
5.0086 |
2.4015 |
3.1841 |
4.3232 |
3.3328 |
4.3410 |
3.8062 |
2.5566 |
3.8062 |
1.7850 |
|
Maximum atom distance is 5.0086Å
between atoms H14 and H20.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.280 |
|
C1 |
C4 |
C8 |
109.280 |
|
C1 |
C5 |
C7 |
109.280 |
|
C2 |
C6 |
C3 |
109.280 |
|
C2 |
C7 |
C5 |
109.280 |
|
C2 |
C8 |
C4 |
109.280 |
|
C3 |
C1 |
C4 |
108.896 |
|
C3 |
C1 |
C5 |
108.896 |
|
C4 |
C1 |
C5 |
108.896 |
|
C6 |
C2 |
C7 |
108.896 |
|
C6 |
C2 |
C8 |
108.896 |
|
C7 |
C2 |
C8 |
108.896 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.144 |
|
C1 |
C3 |
H12 |
109.499 |
|
C1 |
C4 |
H13 |
109.145 |
|
C1 |
C4 |
H14 |
109.499 |
|
C1 |
C5 |
H15 |
109.144 |
|
C1 |
C5 |
H17 |
70.047 |
|
C2 |
C6 |
H17 |
109.144 |
|
C2 |
C6 |
H18 |
109.499 |
|
C2 |
C7 |
H19 |
109.145 |
|
C2 |
C7 |
H20 |
109.499 |
|
C2 |
C8 |
H21 |
109.144 |
|
C2 |
C8 |
H22 |
109.499 |
|
C3 |
C1 |
H9 |
110.040 |
|
C3 |
C6 |
H17 |
105.139 |
|
C3 |
C6 |
H18 |
119.081 |
|
C4 |
C1 |
H9 |
110.040 |
|
C4 |
C8 |
H21 |
105.139 |
|
C4 |
C8 |
H22 |
119.081 |
|
C5 |
C1 |
H9 |
110.040 |
|
C5 |
C7 |
H19 |
105.139 |
|
C5 |
C7 |
H20 |
119.081 |
|
C6 |
C2 |
H10 |
110.040 |
|
C6 |
C3 |
H11 |
105.139 |
|
C6 |
C3 |
H12 |
119.081 |
|
C7 |
C2 |
H10 |
110.040 |
|
C7 |
C5 |
H15 |
105.139 |
|
C7 |
C5 |
H16 |
119.081 |
|
C8 |
C2 |
H10 |
110.040 |
|
C8 |
C4 |
H13 |
105.139 |
|
C8 |
C4 |
H14 |
119.081 |
|
H11 |
C3 |
H12 |
104.174 |
|
H13 |
C4 |
H14 |
104.174 |
|
H15 |
C5 |
H16 |
104.174 |
|
H17 |
C6 |
H18 |
104.174 |
|
H19 |
C7 |
H20 |
104.174 |
|
H21 |
C8 |
H22 |
104.174 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.