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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
CCD/TZVP
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2955 |
|
1.2955 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2955 |
|
-1.2955 |
0.0000 |
0.0000 |
| C3 |
-0.1227 |
1.4365 |
0.7657 |
|
0.7657 |
1.4298 |
0.1856 |
| C4 |
1.3054 |
-0.6120 |
0.7657 |
|
0.7657 |
-0.8756 |
1.1454 |
| C5 |
-1.1828 |
-0.8245 |
0.7657 |
|
0.7657 |
-0.5541 |
-1.3310 |
| C6 |
0.1227 |
1.4365 |
-0.7657 |
|
-0.7657 |
1.3776 |
0.4253 |
| C7 |
-1.3054 |
-0.6120 |
-0.7657 |
|
-0.7657 |
-0.3205 |
-1.4057 |
| C8 |
1.1828 |
-0.8245 |
-0.7657 |
|
-0.7657 |
-1.0571 |
0.9804 |
| H9 |
0.0000 |
0.0000 |
2.3883 |
|
2.3883 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3883 |
|
-2.3883 |
0.0000 |
0.0000 |
| H11 |
0.5926 |
2.0902 |
1.2718 |
|
1.2718 |
1.9164 |
1.0236 |
| H12 |
-1.1214 |
1.8217 |
0.9937 |
|
0.9937 |
2.0185 |
-0.7083 |
| H13 |
1.5138 |
-1.5583 |
1.2718 |
|
1.2718 |
-1.8446 |
1.1479 |
| H14 |
2.1383 |
0.0603 |
0.9937 |
|
0.9937 |
-0.3958 |
2.1023 |
| H15 |
-2.1065 |
-0.5319 |
1.2718 |
|
1.2718 |
-0.0718 |
-2.1714 |
| H16 |
-1.0170 |
-1.8820 |
0.9937 |
|
0.9937 |
-1.6227 |
-1.3939 |
| H17 |
-0.5926 |
2.0902 |
-1.2718 |
|
-1.2718 |
2.1684 |
-0.1346 |
| H18 |
1.1214 |
1.8217 |
-0.9937 |
|
-0.9937 |
1.5416 |
1.4831 |
| H19 |
-1.5138 |
-1.5583 |
-1.2718 |
|
-1.2718 |
-1.2008 |
-1.8106 |
| H20 |
-2.1383 |
0.0603 |
-0.9937 |
|
-0.9937 |
0.5136 |
-2.0766 |
| H21 |
2.1065 |
-0.5319 |
-1.2718 |
|
-1.2718 |
-0.9676 |
1.9452 |
| H22 |
1.0170 |
-1.8820 |
-0.9937 |
|
-0.9937 |
-2.0552 |
0.5935 |
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 |
| 2.5911 |
1.5360 |
1.5360 |
1.5360 |
2.5154 |
2.5154 |
2.5154 |
1.0927 |
3.6838 |
2.1727 |
2.1604 |
2.1727 |
2.1604 |
2.1727 |
2.1604 |
3.3632 |
3.1331 |
3.3632 |
3.1331 |
3.3632 |
3.1331 |
| C2 |
2.5911 |
| 2.5154 |
2.5154 |
2.5154 |
1.5360 |
1.5360 |
1.5360 |
3.6838 |
1.0927 |
3.3632 |
3.1331 |
3.3632 |
3.1331 |
3.3632 |
3.1331 |
2.1727 |
2.1604 |
2.1727 |
2.1604 |
2.1727 |
2.1604 |
| C3 |
1.5360 |
2.5154 |
| 2.4972 |
2.4972 |
1.5509 |
2.8179 |
3.0268 |
2.1706 |
3.4679 |
1.0932 |
1.0944 |
3.4502 |
2.6567 |
2.8401 |
3.4445 |
2.1908 |
2.1889 |
3.8802 |
3.0087 |
3.6049 |
3.9251 |
| C4 |
1.5360 |
2.5154 |
2.4972 |
| 2.4972 |
2.8179 |
3.0268 |
1.5509 |
2.1706 |
3.4679 |
2.8401 |
3.4445 |
1.0932 |
1.0944 |
3.4502 |
2.6567 |
3.8802 |
3.0087 |
3.6049 |
3.9251 |
2.1908 |
2.1889 |
| C5 |
1.5360 |
2.5154 |
2.4972 |
2.4972 |
| 3.0268 |
1.5509 |
2.8179 |
2.1706 |
3.4679 |
3.4502 |
2.6567 |
2.8401 |
3.4445 |
1.0932 |
1.0944 |
3.6049 |
3.9251 |
2.1908 |
2.1889 |
3.8802 |
3.0087 |
| C6 |
2.5154 |
1.5360 |
1.5509 |
2.8179 |
3.0268 |
| 2.4972 |
2.4972 |
3.4679 |
2.1706 |
2.1908 |
2.1889 |
3.8802 |
3.0087 |
3.6049 |
3.9251 |
1.0932 |
1.0944 |
3.4502 |
2.6567 |
2.8401 |
3.4445 |
| C7 |
2.5154 |
1.5360 |
2.8179 |
3.0268 |
1.5509 |
2.4972 |
| 2.4972 |
3.4679 |
2.1706 |
3.8802 |
3.0087 |
3.6049 |
3.9251 |
2.1908 |
2.1889 |
2.8401 |
3.4445 |
1.0932 |
1.0944 |
3.4502 |
2.6567 |
| C8 |
2.5154 |
1.5360 |
3.0268 |
1.5509 |
2.8179 |
2.4972 |
2.4972 |
| 3.4679 |
2.1706 |
3.6049 |
3.9251 |
2.1908 |
2.1889 |
3.8802 |
3.0087 |
3.4502 |
2.6567 |
2.8401 |
3.4445 |
1.0932 |
1.0944 |
| H9 |
1.0927 |
3.6838 |
2.1706 |
2.1706 |
2.1706 |
3.4679 |
3.4679 |
3.4679 |
| 4.7765 |
2.4427 |
2.5536 |
2.4427 |
2.5536 |
2.4427 |
2.5536 |
4.2563 |
4.0017 |
4.2563 |
4.0017 |
4.2563 |
4.0017 |
| H10 |
3.6838 |
1.0927 |
3.4679 |
3.4679 |
3.4679 |
2.1706 |
2.1706 |
2.1706 |
4.7765 |
| 4.2563 |
4.0017 |
4.2563 |
4.0017 |
4.2563 |
4.0017 |
2.4427 |
2.5536 |
2.4427 |
2.5536 |
2.4427 |
2.5536 |
| H11 |
2.1727 |
3.3632 |
1.0932 |
2.8401 |
3.4502 |
2.1908 |
3.8802 |
3.6049 |
2.4427 |
4.2563 |
| 1.7571 |
3.7630 |
2.5665 |
3.7630 |
4.2949 |
2.8062 |
2.3418 |
4.9213 |
4.0879 |
3.9544 |
4.5925 |
| H12 |
2.1604 |
3.1331 |
1.0944 |
3.4445 |
2.6567 |
2.1889 |
3.0087 |
3.9251 |
2.5536 |
4.0017 |
1.7571 |
| 4.2949 |
3.7052 |
2.5665 |
3.7052 |
2.3418 |
2.9965 |
4.0879 |
2.8436 |
4.5925 |
4.7159 |
| H13 |
2.1727 |
3.3632 |
3.4502 |
1.0932 |
2.8401 |
3.8802 |
3.6049 |
2.1908 |
2.4427 |
4.2563 |
3.7630 |
4.2949 |
| 1.7571 |
3.7630 |
2.5665 |
4.9213 |
4.0879 |
3.9544 |
4.5925 |
2.8062 |
2.3418 |
| H14 |
2.1604 |
3.1331 |
2.6567 |
1.0944 |
3.4445 |
3.0087 |
3.9251 |
2.1889 |
2.5536 |
4.0017 |
2.5665 |
3.7052 |
1.7571 |
| 4.2949 |
3.7052 |
4.0879 |
2.8436 |
4.5925 |
4.7159 |
2.3418 |
2.9965 |
| H15 |
2.1727 |
3.3632 |
2.8401 |
3.4502 |
1.0932 |
3.6049 |
2.1908 |
3.8802 |
2.4427 |
4.2563 |
3.7630 |
2.5665 |
3.7630 |
4.2949 |
| 1.7571 |
3.9544 |
4.5925 |
2.8062 |
2.3418 |
4.9213 |
4.0879 |
| H16 |
2.1604 |
3.1331 |
3.4445 |
2.6567 |
1.0944 |
3.9251 |
2.1889 |
3.0087 |
2.5536 |
4.0017 |
4.2949 |
3.7052 |
2.5665 |
3.7052 |
1.7571 |
| 4.5925 |
4.7159 |
2.3418 |
2.9965 |
4.0879 |
2.8436 |
| H17 |
3.3632 |
2.1727 |
2.1908 |
3.8802 |
3.6049 |
1.0932 |
2.8401 |
3.4502 |
4.2563 |
2.4427 |
2.8062 |
2.3418 |
4.9213 |
4.0879 |
3.9544 |
4.5925 |
| 1.7571 |
3.7630 |
2.5665 |
3.7630 |
4.2949 |
| H18 |
3.1331 |
2.1604 |
2.1889 |
3.0087 |
3.9251 |
1.0944 |
3.4445 |
2.6567 |
4.0017 |
2.5536 |
2.3418 |
2.9965 |
4.0879 |
2.8436 |
4.5925 |
4.7159 |
1.7571 |
| 4.2949 |
3.7052 |
2.5665 |
3.7052 |
| H19 |
3.3632 |
2.1727 |
3.8802 |
3.6049 |
2.1908 |
3.4502 |
1.0932 |
2.8401 |
4.2563 |
2.4427 |
4.9213 |
4.0879 |
3.9544 |
4.5925 |
2.8062 |
2.3418 |
3.7630 |
4.2949 |
| 1.7571 |
3.7630 |
2.5665 |
| H20 |
3.1331 |
2.1604 |
3.0087 |
3.9251 |
2.1889 |
2.6567 |
1.0944 |
3.4445 |
4.0017 |
2.5536 |
4.0879 |
2.8436 |
4.5925 |
4.7159 |
2.3418 |
2.9965 |
2.5665 |
3.7052 |
1.7571 |
| 4.2949 |
3.7052 |
| H21 |
3.3632 |
2.1727 |
3.6049 |
2.1908 |
3.8802 |
2.8401 |
3.4502 |
1.0932 |
4.2563 |
2.4427 |
3.9544 |
4.5925 |
2.8062 |
2.3418 |
4.9213 |
4.0879 |
3.7630 |
2.5665 |
3.7630 |
4.2949 |
| 1.7571 |
| H22 |
3.1331 |
2.1604 |
3.9251 |
2.1889 |
3.0087 |
3.4445 |
2.6567 |
1.0944 |
4.0017 |
2.5536 |
4.5925 |
4.7159 |
2.3418 |
2.9965 |
4.0879 |
2.8436 |
4.2949 |
3.7052 |
2.5665 |
3.7052 |
1.7571 |
|
Maximum atom distance is 4.9213Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.145 |
|
C1 |
C4 |
C8 |
109.145 |
|
C1 |
C5 |
C7 |
109.145 |
|
C2 |
C6 |
C3 |
109.145 |
|
C2 |
C7 |
C5 |
109.145 |
|
C2 |
C8 |
C4 |
109.145 |
|
C3 |
C1 |
C4 |
108.756 |
|
C3 |
C1 |
C5 |
108.756 |
|
C4 |
C1 |
C5 |
108.756 |
|
C6 |
C2 |
C7 |
108.756 |
|
C6 |
C2 |
C8 |
108.756 |
|
C7 |
C2 |
C8 |
108.756 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
110.320 |
|
C1 |
C3 |
H12 |
109.280 |
|
C1 |
C4 |
H13 |
110.320 |
|
C1 |
C4 |
H14 |
109.280 |
|
C1 |
C5 |
H15 |
110.320 |
|
C1 |
C5 |
H17 |
68.587 |
|
C2 |
C6 |
H17 |
110.320 |
|
C2 |
C6 |
H18 |
109.280 |
|
C2 |
C7 |
H19 |
110.320 |
|
C2 |
C7 |
H20 |
109.280 |
|
C2 |
C8 |
H21 |
110.320 |
|
C2 |
C8 |
H22 |
109.280 |
|
C3 |
C1 |
H9 |
110.177 |
|
C3 |
C6 |
H17 |
110.710 |
|
C3 |
C6 |
H18 |
110.488 |
|
C4 |
C1 |
H9 |
110.177 |
|
C4 |
C8 |
H21 |
110.710 |
|
C4 |
C8 |
H22 |
110.488 |
|
C5 |
C1 |
H9 |
110.177 |
|
C5 |
C7 |
H19 |
110.710 |
|
C5 |
C7 |
H20 |
110.488 |
|
C6 |
C2 |
H10 |
110.177 |
|
C6 |
C3 |
H11 |
110.710 |
|
C6 |
C3 |
H12 |
110.488 |
|
C7 |
C2 |
H10 |
110.177 |
|
C7 |
C5 |
H15 |
110.710 |
|
C7 |
C5 |
H16 |
110.488 |
|
C8 |
C2 |
H10 |
110.177 |
|
C8 |
C4 |
H13 |
110.710 |
|
C8 |
C4 |
H14 |
110.488 |
|
H11 |
C3 |
H12 |
106.872 |
|
H13 |
C4 |
H14 |
106.872 |
|
H15 |
C5 |
H16 |
106.872 |
|
H17 |
C6 |
H18 |
106.872 |
|
H19 |
C7 |
H20 |
106.872 |
|
H21 |
C8 |
H22 |
106.872 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.