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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
G3B3
This model chemistry uses a geometry from
B3LYP/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 |
1.2995 |
|
1.2995 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2995 |
|
-1.2995 |
0.0000 |
0.0000 |
| C3 |
-0.0250 |
1.4514 |
0.7790 |
|
0.7790 |
1.4107 |
0.3422 |
| C4 |
1.2695 |
-0.7040 |
0.7790 |
|
0.7790 |
-1.0017 |
1.0506 |
| C5 |
-1.2444 |
-0.7474 |
0.7790 |
|
0.7790 |
-0.4090 |
-1.3928 |
| C6 |
0.0250 |
1.4514 |
-0.7790 |
|
-0.7790 |
1.3981 |
0.3906 |
| C7 |
-1.2695 |
-0.7040 |
-0.7790 |
|
-0.7790 |
-0.3607 |
-1.4061 |
| C8 |
1.2444 |
-0.7474 |
-0.7790 |
|
-0.7790 |
-1.0373 |
1.0154 |
| H9 |
0.0000 |
0.0000 |
2.3970 |
|
2.3970 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3970 |
|
-2.3970 |
0.0000 |
0.0000 |
| H11 |
0.8235 |
2.0087 |
1.1951 |
|
1.1951 |
1.7357 |
1.3039 |
| H12 |
-0.9325 |
1.9533 |
1.1379 |
|
1.1379 |
2.1254 |
-0.4092 |
| H13 |
1.3278 |
-1.7175 |
1.1951 |
|
1.1951 |
-1.9971 |
0.8512 |
| H14 |
2.1579 |
-0.1691 |
1.1379 |
|
1.1379 |
-0.7083 |
2.0453 |
| H15 |
-2.1513 |
-0.2911 |
1.1951 |
|
1.1951 |
0.2614 |
-2.1551 |
| H16 |
-1.2254 |
-1.7842 |
1.1379 |
|
1.1379 |
-1.4171 |
-1.6361 |
| H17 |
-0.8235 |
2.0087 |
-1.1951 |
|
-1.1951 |
2.1515 |
-0.2898 |
| H18 |
0.9325 |
1.9533 |
-1.1379 |
|
-1.1379 |
1.6546 |
1.3954 |
| H19 |
-1.3278 |
-1.7175 |
-1.1951 |
|
-1.1951 |
-1.3267 |
-1.7184 |
| H20 |
-2.1579 |
-0.1691 |
-1.1379 |
|
-1.1379 |
0.3811 |
-2.1307 |
| H21 |
2.1513 |
-0.2911 |
-1.1951 |
|
-1.1951 |
-0.8248 |
2.0081 |
| H22 |
1.2254 |
-1.7842 |
-1.1379 |
|
-1.1379 |
-2.0358 |
0.7353 |
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 |
| 2.5991 |
1.5421 |
1.5421 |
1.5421 |
2.5353 |
2.5353 |
2.5353 |
1.0975 |
3.6966 |
2.1734 |
2.1705 |
2.1734 |
2.1705 |
2.1734 |
2.1705 |
3.3070 |
3.2598 |
3.3070 |
3.2598 |
3.3070 |
3.2598 |
| C2 |
2.5991 |
| 2.5353 |
2.5353 |
2.5353 |
1.5421 |
1.5421 |
1.5421 |
3.6966 |
1.0975 |
3.3070 |
3.2598 |
3.3070 |
3.2598 |
3.3070 |
3.2598 |
2.1734 |
2.1705 |
2.1734 |
2.1705 |
2.1734 |
2.1705 |
| C3 |
1.5421 |
2.5353 |
| 2.5143 |
2.5143 |
1.5589 |
2.9363 |
2.9789 |
2.1737 |
3.4921 |
1.0971 |
1.0974 |
3.4706 |
2.7422 |
2.7804 |
3.4697 |
2.2012 |
2.2008 |
3.9543 |
3.2939 |
3.4161 |
3.9633 |
| C4 |
1.5421 |
2.5353 |
2.5143 |
| 2.5143 |
2.9363 |
2.9789 |
1.5589 |
2.1737 |
3.4921 |
2.7804 |
3.4697 |
1.0971 |
1.0974 |
3.4706 |
2.7422 |
3.9543 |
3.2939 |
3.4161 |
3.9633 |
2.2012 |
2.2008 |
| C5 |
1.5421 |
2.5353 |
2.5143 |
2.5143 |
| 2.9789 |
1.5589 |
2.9363 |
2.1737 |
3.4921 |
3.4706 |
2.7422 |
2.7804 |
3.4697 |
1.0971 |
1.0974 |
3.4161 |
3.9633 |
2.2012 |
2.2008 |
3.9543 |
3.2939 |
| C6 |
2.5353 |
1.5421 |
1.5589 |
2.9363 |
2.9789 |
| 2.5143 |
2.5143 |
3.4921 |
2.1737 |
2.2012 |
2.2008 |
3.9543 |
3.2939 |
3.4161 |
3.9633 |
1.0971 |
1.0974 |
3.4706 |
2.7422 |
2.7804 |
3.4697 |
| C7 |
2.5353 |
1.5421 |
2.9363 |
2.9789 |
1.5589 |
2.5143 |
| 2.5143 |
3.4921 |
2.1737 |
3.9543 |
3.2939 |
3.4161 |
3.9633 |
2.2012 |
2.2008 |
2.7804 |
3.4697 |
1.0971 |
1.0974 |
3.4706 |
2.7422 |
| C8 |
2.5353 |
1.5421 |
2.9789 |
1.5589 |
2.9363 |
2.5143 |
2.5143 |
| 3.4921 |
2.1737 |
3.4161 |
3.9633 |
2.2012 |
2.2008 |
3.9543 |
3.2939 |
3.4706 |
2.7422 |
2.7804 |
3.4697 |
1.0971 |
1.0974 |
| H9 |
1.0975 |
3.6966 |
2.1737 |
2.1737 |
2.1737 |
3.4921 |
3.4921 |
3.4921 |
| 4.7941 |
2.4815 |
2.5041 |
2.4815 |
2.5041 |
2.4815 |
2.5041 |
4.1972 |
4.1450 |
4.1972 |
4.1450 |
4.1972 |
4.1450 |
| H10 |
3.6966 |
1.0975 |
3.4921 |
3.4921 |
3.4921 |
2.1737 |
2.1737 |
2.1737 |
4.7941 |
| 4.1972 |
4.1450 |
4.1972 |
4.1450 |
4.1972 |
4.1450 |
2.4815 |
2.5041 |
2.4815 |
2.5041 |
2.4815 |
2.5041 |
| H11 |
2.1734 |
3.3070 |
1.0971 |
2.7804 |
3.4706 |
2.2012 |
3.9543 |
3.4161 |
2.4815 |
4.1972 |
| 1.7578 |
3.7602 |
2.5547 |
3.7602 |
4.3113 |
2.9027 |
2.3362 |
4.9219 |
4.3674 |
3.5728 |
4.4711 |
| H12 |
2.1705 |
3.2598 |
1.0974 |
3.4697 |
2.7422 |
2.2008 |
3.2939 |
3.9633 |
2.5041 |
4.1450 |
1.7578 |
| 4.3113 |
3.7490 |
2.5547 |
3.7490 |
2.3362 |
2.9424 |
4.3674 |
3.3445 |
4.4711 |
4.8791 |
| H13 |
2.1734 |
3.3070 |
3.4706 |
1.0971 |
2.7804 |
3.9543 |
3.4161 |
2.2012 |
2.4815 |
4.1972 |
3.7602 |
4.3113 |
| 1.7578 |
3.7602 |
2.5547 |
4.9219 |
4.3674 |
3.5728 |
4.4711 |
2.9027 |
2.3362 |
| H14 |
2.1705 |
3.2598 |
2.7422 |
1.0974 |
3.4697 |
3.2939 |
3.9633 |
2.2008 |
2.5041 |
4.1450 |
2.5547 |
3.7490 |
1.7578 |
| 4.3113 |
3.7490 |
4.3674 |
3.3445 |
4.4711 |
4.8791 |
2.3362 |
2.9424 |
| H15 |
2.1734 |
3.3070 |
2.7804 |
3.4706 |
1.0971 |
3.4161 |
2.2012 |
3.9543 |
2.4815 |
4.1972 |
3.7602 |
2.5547 |
3.7602 |
4.3113 |
| 1.7578 |
3.5728 |
4.4711 |
2.9027 |
2.3362 |
4.9219 |
4.3674 |
| H16 |
2.1705 |
3.2598 |
3.4697 |
2.7422 |
1.0974 |
3.9633 |
2.2008 |
3.2939 |
2.5041 |
4.1450 |
4.3113 |
3.7490 |
2.5547 |
3.7490 |
1.7578 |
| 4.4711 |
4.8791 |
2.3362 |
2.9424 |
4.3674 |
3.3445 |
| H17 |
3.3070 |
2.1734 |
2.2012 |
3.9543 |
3.4161 |
1.0971 |
2.7804 |
3.4706 |
4.1972 |
2.4815 |
2.9027 |
2.3362 |
4.9219 |
4.3674 |
3.5728 |
4.4711 |
| 1.7578 |
3.7602 |
2.5547 |
3.7602 |
4.3113 |
| H18 |
3.2598 |
2.1705 |
2.2008 |
3.2939 |
3.9633 |
1.0974 |
3.4697 |
2.7422 |
4.1450 |
2.5041 |
2.3362 |
2.9424 |
4.3674 |
3.3445 |
4.4711 |
4.8791 |
1.7578 |
| 4.3113 |
3.7490 |
2.5547 |
3.7490 |
| H19 |
3.3070 |
2.1734 |
3.9543 |
3.4161 |
2.2012 |
3.4706 |
1.0971 |
2.7804 |
4.1972 |
2.4815 |
4.9219 |
4.3674 |
3.5728 |
4.4711 |
2.9027 |
2.3362 |
3.7602 |
4.3113 |
| 1.7578 |
3.7602 |
2.5547 |
| H20 |
3.2598 |
2.1705 |
3.2939 |
3.9633 |
2.2008 |
2.7422 |
1.0974 |
3.4697 |
4.1450 |
2.5041 |
4.3674 |
3.3445 |
4.4711 |
4.8791 |
2.3362 |
2.9424 |
2.5547 |
3.7490 |
1.7578 |
| 4.3113 |
3.7490 |
| H21 |
3.3070 |
2.1734 |
3.4161 |
2.2012 |
3.9543 |
2.7804 |
3.4706 |
1.0971 |
4.1972 |
2.4815 |
3.5728 |
4.4711 |
2.9027 |
2.3362 |
4.9219 |
4.3674 |
3.7602 |
2.5547 |
3.7602 |
4.3113 |
| 1.7578 |
| H22 |
3.2598 |
2.1705 |
3.9633 |
2.2008 |
3.2939 |
3.4697 |
2.7422 |
1.0974 |
4.1450 |
2.5041 |
4.4711 |
4.8791 |
2.3362 |
2.9424 |
4.3674 |
3.3445 |
4.3113 |
3.7490 |
2.5547 |
3.7490 |
1.7578 |
|
Maximum atom distance is 4.9219Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.276 |
|
C1 |
C4 |
C8 |
109.276 |
|
C1 |
C5 |
C7 |
109.276 |
|
C2 |
C6 |
C3 |
109.276 |
|
C2 |
C7 |
C5 |
109.276 |
|
C2 |
C8 |
C4 |
109.276 |
|
C3 |
C1 |
C4 |
108.913 |
|
C3 |
C1 |
C5 |
108.913 |
|
C4 |
C1 |
C5 |
108.913 |
|
C6 |
C2 |
C7 |
108.913 |
|
C6 |
C2 |
C8 |
108.913 |
|
C7 |
C2 |
C8 |
108.913 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.261 |
|
C1 |
C3 |
H12 |
109.480 |
|
C1 |
C4 |
H13 |
109.261 |
|
C1 |
C4 |
H14 |
109.480 |
|
C1 |
C5 |
H15 |
109.261 |
|
C1 |
C5 |
H17 |
69.980 |
|
C2 |
C6 |
H17 |
109.261 |
|
C2 |
C6 |
H18 |
109.480 |
|
C2 |
C7 |
H19 |
109.261 |
|
C2 |
C7 |
H20 |
109.480 |
|
C2 |
C8 |
H21 |
109.261 |
|
C2 |
C8 |
H22 |
109.480 |
|
C3 |
C1 |
H9 |
110.024 |
|
C3 |
C6 |
H17 |
105.103 |
|
C3 |
C6 |
H18 |
119.114 |
|
C4 |
C1 |
H9 |
110.024 |
|
C4 |
C8 |
H21 |
105.103 |
|
C4 |
C8 |
H22 |
119.114 |
|
C5 |
C1 |
H9 |
110.024 |
|
C5 |
C7 |
H19 |
105.103 |
|
C5 |
C7 |
H20 |
119.114 |
|
C6 |
C2 |
H10 |
110.024 |
|
C6 |
C3 |
H11 |
105.103 |
|
C6 |
C3 |
H12 |
119.114 |
|
C7 |
C2 |
H10 |
110.024 |
|
C7 |
C5 |
H15 |
105.103 |
|
C7 |
C5 |
H16 |
119.114 |
|
C8 |
C2 |
H10 |
110.024 |
|
C8 |
C4 |
H13 |
105.103 |
|
C8 |
C4 |
H14 |
119.114 |
|
H11 |
C3 |
H12 |
104.094 |
|
H13 |
C4 |
H14 |
104.094 |
|
H15 |
C5 |
H16 |
104.094 |
|
H17 |
C6 |
H18 |
104.094 |
|
H19 |
C7 |
H20 |
104.094 |
|
H21 |
C8 |
H22 |
104.094 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.