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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
BLYP/6-31+G**
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3104 |
|
1.3104 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3104 |
|
-1.3104 |
0.0000 |
0.0000 |
| C3 |
-0.0223 |
1.4643 |
0.7861 |
|
0.7861 |
1.3731 |
0.5094 |
| C4 |
1.2793 |
-0.7129 |
0.7861 |
|
0.7861 |
-1.1277 |
0.9344 |
| C5 |
-1.2570 |
-0.7514 |
0.7861 |
|
0.7861 |
-0.2454 |
-1.4438 |
| C6 |
0.0223 |
1.4643 |
-0.7861 |
|
-0.7861 |
1.3569 |
0.5509 |
| C7 |
-1.2793 |
-0.7129 |
-0.7861 |
|
-0.7861 |
-0.2014 |
-1.4506 |
| C8 |
1.2570 |
-0.7514 |
-0.7861 |
|
-0.7861 |
-1.1555 |
0.8997 |
| H9 |
0.0000 |
0.0000 |
2.4148 |
|
2.4148 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.4148 |
|
-2.4148 |
0.0000 |
0.0000 |
| H11 |
0.8355 |
2.0216 |
1.2014 |
|
1.2014 |
1.5820 |
1.5107 |
| H12 |
-0.9324 |
1.9724 |
1.1506 |
|
1.1506 |
2.1762 |
-0.1551 |
| H13 |
1.3330 |
-1.7344 |
1.2014 |
|
1.2014 |
-2.0993 |
0.6147 |
| H14 |
2.1743 |
-0.1787 |
1.1506 |
|
1.1506 |
-0.9538 |
1.9622 |
| H15 |
-2.1685 |
-0.2872 |
1.2014 |
|
1.2014 |
0.5173 |
-2.1254 |
| H16 |
-1.2420 |
-1.7937 |
1.1506 |
|
1.1506 |
-1.2224 |
-1.8071 |
| H17 |
-0.8355 |
2.0216 |
-1.2014 |
|
-1.2014 |
2.1870 |
-0.0470 |
| H18 |
0.9324 |
1.9724 |
-1.1506 |
|
-1.1506 |
1.5011 |
1.5832 |
| H19 |
-1.3330 |
-1.7344 |
-1.2014 |
|
-1.2014 |
-1.1342 |
-1.8705 |
| H20 |
-2.1743 |
-0.1787 |
-1.1506 |
|
-1.1506 |
0.6206 |
-2.0916 |
| H21 |
2.1685 |
-0.2872 |
-1.2014 |
|
-1.2014 |
-1.0528 |
1.9175 |
| H22 |
1.2420 |
-1.7937 |
-1.1506 |
|
-1.1506 |
-2.1216 |
0.5083 |
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 |
| 2.6209 |
1.5555 |
1.5555 |
1.5555 |
2.5574 |
2.5574 |
2.5574 |
1.1043 |
3.7252 |
2.1902 |
2.1875 |
2.1902 |
2.1875 |
2.1902 |
2.1875 |
3.3308 |
3.2888 |
3.3308 |
3.2888 |
3.3308 |
3.2888 |
| C2 |
2.6209 |
| 2.5574 |
2.5574 |
2.5574 |
1.5555 |
1.5555 |
1.5555 |
3.7252 |
1.1043 |
3.3308 |
3.2888 |
3.3308 |
3.2888 |
3.3308 |
3.2888 |
2.1902 |
2.1875 |
2.1902 |
2.1875 |
2.1902 |
2.1875 |
| C3 |
1.5555 |
2.5574 |
| 2.5366 |
2.5366 |
1.5729 |
2.9652 |
3.0030 |
2.1902 |
3.5200 |
1.1040 |
1.1042 |
3.4987 |
2.7672 |
2.8012 |
3.4979 |
2.2186 |
2.2182 |
3.9875 |
3.3290 |
3.4377 |
3.9955 |
| C4 |
1.5555 |
2.5574 |
2.5366 |
| 2.5366 |
2.9652 |
3.0030 |
1.5729 |
2.1902 |
3.5200 |
2.8012 |
3.4979 |
1.1040 |
1.1042 |
3.4987 |
2.7672 |
3.9875 |
3.3290 |
3.4377 |
3.9955 |
2.2186 |
2.2182 |
| C5 |
1.5555 |
2.5574 |
2.5366 |
2.5366 |
| 3.0030 |
1.5729 |
2.9652 |
2.1902 |
3.5200 |
3.4987 |
2.7672 |
2.8012 |
3.4979 |
1.1040 |
1.1042 |
3.4377 |
3.9955 |
2.2186 |
2.2182 |
3.9875 |
3.3290 |
| C6 |
2.5574 |
1.5555 |
1.5729 |
2.9652 |
3.0030 |
| 2.5366 |
2.5366 |
3.5200 |
2.1902 |
2.2186 |
2.2182 |
3.9875 |
3.3290 |
3.4377 |
3.9955 |
1.1040 |
1.1042 |
3.4987 |
2.7672 |
2.8012 |
3.4979 |
| C7 |
2.5574 |
1.5555 |
2.9652 |
3.0030 |
1.5729 |
2.5366 |
| 2.5366 |
3.5200 |
2.1902 |
3.9875 |
3.3290 |
3.4377 |
3.9955 |
2.2186 |
2.2182 |
2.8012 |
3.4979 |
1.1040 |
1.1042 |
3.4987 |
2.7672 |
| C8 |
2.5574 |
1.5555 |
3.0030 |
1.5729 |
2.9652 |
2.5366 |
2.5366 |
| 3.5200 |
2.1902 |
3.4377 |
3.9955 |
2.2186 |
2.2182 |
3.9875 |
3.3290 |
3.4987 |
2.7672 |
2.8012 |
3.4979 |
1.1040 |
1.1042 |
| H9 |
1.1043 |
3.7252 |
2.1902 |
2.1902 |
2.1902 |
3.5200 |
3.5200 |
3.5200 |
| 4.8295 |
2.5014 |
2.5215 |
2.5014 |
2.5215 |
2.5014 |
2.5215 |
4.2263 |
4.1799 |
4.2263 |
4.1799 |
4.2263 |
4.1799 |
| H10 |
3.7252 |
1.1043 |
3.5200 |
3.5200 |
3.5200 |
2.1902 |
2.1902 |
2.1902 |
4.8295 |
| 4.2263 |
4.1799 |
4.2263 |
4.1799 |
4.2263 |
4.1799 |
2.5014 |
2.5215 |
2.5014 |
2.5215 |
2.5014 |
2.5215 |
| H11 |
2.1902 |
3.3308 |
1.1040 |
2.8012 |
3.4987 |
2.2186 |
3.9875 |
3.4377 |
2.5014 |
4.2263 |
| 1.7693 |
3.7888 |
2.5761 |
3.7888 |
4.3445 |
2.9268 |
2.3545 |
4.9582 |
4.4083 |
3.5890 |
4.5004 |
| H12 |
2.1875 |
3.2888 |
1.1042 |
3.4979 |
2.7672 |
2.2182 |
3.3290 |
3.9955 |
2.5215 |
4.1799 |
1.7693 |
| 4.3445 |
3.7788 |
2.5761 |
3.7788 |
2.3545 |
2.9619 |
4.4083 |
3.3860 |
4.5004 |
4.9200 |
| H13 |
2.1902 |
3.3308 |
3.4987 |
1.1040 |
2.8012 |
3.9875 |
3.4377 |
2.2186 |
2.5014 |
4.2263 |
3.7888 |
4.3445 |
| 1.7693 |
3.7888 |
2.5761 |
4.9582 |
4.4083 |
3.5890 |
4.5004 |
2.9268 |
2.3545 |
| H14 |
2.1875 |
3.2888 |
2.7672 |
1.1042 |
3.4979 |
3.3290 |
3.9955 |
2.2182 |
2.5215 |
4.1799 |
2.5761 |
3.7788 |
1.7693 |
| 4.3445 |
3.7788 |
4.4083 |
3.3860 |
4.5004 |
4.9200 |
2.3545 |
2.9619 |
| H15 |
2.1902 |
3.3308 |
2.8012 |
3.4987 |
1.1040 |
3.4377 |
2.2186 |
3.9875 |
2.5014 |
4.2263 |
3.7888 |
2.5761 |
3.7888 |
4.3445 |
| 1.7693 |
3.5890 |
4.5004 |
2.9268 |
2.3545 |
4.9582 |
4.4083 |
| H16 |
2.1875 |
3.2888 |
3.4979 |
2.7672 |
1.1042 |
3.9955 |
2.2182 |
3.3290 |
2.5215 |
4.1799 |
4.3445 |
3.7788 |
2.5761 |
3.7788 |
1.7693 |
| 4.5004 |
4.9200 |
2.3545 |
2.9619 |
4.4083 |
3.3860 |
| H17 |
3.3308 |
2.1902 |
2.2186 |
3.9875 |
3.4377 |
1.1040 |
2.8012 |
3.4987 |
4.2263 |
2.5014 |
2.9268 |
2.3545 |
4.9582 |
4.4083 |
3.5890 |
4.5004 |
| 1.7693 |
3.7888 |
2.5761 |
3.7888 |
4.3445 |
| H18 |
3.2888 |
2.1875 |
2.2182 |
3.3290 |
3.9955 |
1.1042 |
3.4979 |
2.7672 |
4.1799 |
2.5215 |
2.3545 |
2.9619 |
4.4083 |
3.3860 |
4.5004 |
4.9200 |
1.7693 |
| 4.3445 |
3.7788 |
2.5761 |
3.7788 |
| H19 |
3.3308 |
2.1902 |
3.9875 |
3.4377 |
2.2186 |
3.4987 |
1.1040 |
2.8012 |
4.2263 |
2.5014 |
4.9582 |
4.4083 |
3.5890 |
4.5004 |
2.9268 |
2.3545 |
3.7888 |
4.3445 |
| 1.7693 |
3.7888 |
2.5761 |
| H20 |
3.2888 |
2.1875 |
3.3290 |
3.9955 |
2.2182 |
2.7672 |
1.1042 |
3.4979 |
4.1799 |
2.5215 |
4.4083 |
3.3860 |
4.5004 |
4.9200 |
2.3545 |
2.9619 |
2.5761 |
3.7788 |
1.7693 |
| 4.3445 |
3.7788 |
| H21 |
3.3308 |
2.1902 |
3.4377 |
2.2186 |
3.9875 |
2.8012 |
3.4987 |
1.1040 |
4.2263 |
2.5014 |
3.5890 |
4.5004 |
2.9268 |
2.3545 |
4.9582 |
4.4083 |
3.7888 |
2.5761 |
3.7888 |
4.3445 |
| 1.7693 |
| H22 |
3.2888 |
2.1875 |
3.9955 |
2.2182 |
3.3290 |
3.4979 |
2.7672 |
1.1042 |
4.1799 |
2.5215 |
4.5004 |
4.9200 |
2.3545 |
2.9619 |
4.4083 |
3.3860 |
4.3445 |
3.7788 |
2.5761 |
3.7788 |
1.7693 |
|
Maximum atom distance is 4.9582Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.665 |
|
C1 |
C4 |
C8 |
109.665 |
|
C1 |
C5 |
C7 |
109.665 |
|
C2 |
C6 |
C3 |
109.665 |
|
C2 |
C7 |
C5 |
109.665 |
|
C2 |
C8 |
C4 |
109.665 |
|
C3 |
C1 |
C4 |
109.244 |
|
C3 |
C1 |
C5 |
109.244 |
|
C4 |
C1 |
C5 |
109.244 |
|
C6 |
C2 |
C7 |
109.244 |
|
C6 |
C2 |
C8 |
109.244 |
|
C7 |
C2 |
C8 |
109.244 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.710 |
|
C1 |
C3 |
H12 |
109.492 |
|
C1 |
C4 |
H13 |
109.710 |
|
C1 |
C4 |
H14 |
109.492 |
|
C1 |
C5 |
H15 |
109.710 |
|
C1 |
C5 |
H17 |
72.910 |
|
C2 |
C6 |
H17 |
109.710 |
|
C2 |
C6 |
H18 |
109.492 |
|
C2 |
C7 |
H19 |
109.710 |
|
C2 |
C7 |
H20 |
109.492 |
|
C2 |
C8 |
H21 |
109.710 |
|
C2 |
C8 |
H22 |
109.492 |
|
C3 |
C1 |
H9 |
109.698 |
|
C3 |
C6 |
H17 |
110.734 |
|
C3 |
C6 |
H18 |
110.687 |
|
C4 |
C1 |
H9 |
109.698 |
|
C4 |
C8 |
H21 |
110.734 |
|
C4 |
C8 |
H22 |
110.687 |
|
C5 |
C1 |
H9 |
109.698 |
|
C5 |
C7 |
H19 |
110.734 |
|
C5 |
C7 |
H20 |
110.687 |
|
C6 |
C2 |
H10 |
109.698 |
|
C6 |
C3 |
H11 |
110.734 |
|
C6 |
C3 |
H12 |
110.687 |
|
C7 |
C2 |
H10 |
109.698 |
|
C7 |
C5 |
H15 |
110.734 |
|
C7 |
C5 |
H16 |
110.687 |
|
C8 |
C2 |
H10 |
109.698 |
|
C8 |
C4 |
H13 |
110.734 |
|
C8 |
C4 |
H14 |
110.687 |
|
H11 |
C3 |
H12 |
106.499 |
|
H13 |
C4 |
H14 |
106.499 |
|
H15 |
C5 |
H16 |
106.499 |
|
H17 |
C6 |
H18 |
106.499 |
|
H19 |
C7 |
H20 |
106.499 |
|
H21 |
C8 |
H22 |
106.499 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.