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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
B3LYPultrafine/aug-cc-pVTZ
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2959 |
|
0.0000 |
1.2959 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2959 |
|
0.0000 |
-1.2959 |
0.0000 |
| C3 |
-0.0280 |
1.4471 |
0.7770 |
|
1.4471 |
0.7770 |
-0.0280 |
| C4 |
1.2672 |
-0.6993 |
0.7770 |
|
-0.6993 |
0.7770 |
1.2672 |
| C5 |
-1.2392 |
-0.7478 |
0.7770 |
|
-0.7478 |
0.7770 |
-1.2392 |
| C6 |
0.0280 |
1.4471 |
-0.7770 |
|
1.4471 |
-0.7770 |
0.0280 |
| C7 |
-1.2672 |
-0.6993 |
-0.7770 |
|
-0.6993 |
-0.7770 |
-1.2672 |
| C8 |
1.2392 |
-0.7478 |
-0.7770 |
|
-0.7478 |
-0.7770 |
1.2392 |
| H9 |
0.0000 |
0.0000 |
2.3876 |
|
0.0000 |
2.3876 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3876 |
|
0.0000 |
-2.3876 |
0.0000 |
| H11 |
0.8132 |
2.0045 |
1.1932 |
|
2.0045 |
1.1932 |
0.8132 |
| H12 |
-0.9344 |
1.9433 |
1.1298 |
|
1.9433 |
1.1298 |
-0.9344 |
| H13 |
1.3294 |
-1.7066 |
1.1932 |
|
-1.7066 |
1.1932 |
1.3294 |
| H14 |
2.1502 |
-0.1624 |
1.1298 |
|
-0.1624 |
1.1298 |
2.1502 |
| H15 |
-2.1426 |
-0.2980 |
1.1932 |
|
-0.2980 |
1.1932 |
-2.1426 |
| H16 |
-1.2157 |
-1.7809 |
1.1298 |
|
-1.7809 |
1.1298 |
-1.2157 |
| H17 |
-0.8132 |
2.0045 |
-1.1932 |
|
2.0045 |
-1.1932 |
-0.8132 |
| H18 |
0.9344 |
1.9433 |
-1.1298 |
|
1.9433 |
-1.1298 |
0.9344 |
| H19 |
-1.3294 |
-1.7066 |
-1.1932 |
|
-1.7066 |
-1.1932 |
-1.3294 |
| H20 |
-2.1502 |
-0.1624 |
-1.1298 |
|
-0.1624 |
-1.1298 |
-2.1502 |
| H21 |
2.1426 |
-0.2980 |
-1.1932 |
|
-0.2980 |
-1.1932 |
2.1426 |
| H22 |
1.2157 |
-1.7809 |
-1.1298 |
|
-1.7809 |
-1.1298 |
1.2157 |
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 |
| 2.5917 |
1.5376 |
1.5376 |
1.5376 |
2.5282 |
2.5282 |
2.5282 |
1.0917 |
3.6835 |
2.1657 |
2.1627 |
2.1657 |
2.1627 |
2.1657 |
2.1627 |
3.2978 |
3.2456 |
3.2978 |
3.2456 |
3.2978 |
3.2456 |
| C2 |
2.5917 |
| 2.5282 |
2.5282 |
2.5282 |
1.5376 |
1.5376 |
1.5376 |
3.6835 |
1.0917 |
3.2978 |
3.2456 |
3.2978 |
3.2456 |
3.2978 |
3.2456 |
2.1657 |
2.1627 |
2.1657 |
2.1627 |
2.1657 |
2.1627 |
| C3 |
1.5376 |
2.5282 |
| 2.5069 |
2.5069 |
1.5550 |
2.9253 |
2.9729 |
2.1654 |
3.4798 |
1.0917 |
1.0919 |
3.4585 |
2.7312 |
2.7731 |
3.4576 |
2.1930 |
2.1928 |
3.9396 |
3.2756 |
3.4115 |
3.9500 |
| C4 |
1.5376 |
2.5282 |
2.5069 |
| 2.5069 |
2.9253 |
2.9729 |
1.5550 |
2.1654 |
3.4798 |
2.7731 |
3.4576 |
1.0917 |
1.0919 |
3.4585 |
2.7312 |
3.9396 |
3.2756 |
3.4115 |
3.9500 |
2.1930 |
2.1928 |
| C5 |
1.5376 |
2.5282 |
2.5069 |
2.5069 |
| 2.9729 |
1.5550 |
2.9253 |
2.1654 |
3.4798 |
3.4585 |
2.7312 |
2.7731 |
3.4576 |
1.0917 |
1.0919 |
3.4115 |
3.9500 |
2.1930 |
2.1928 |
3.9396 |
3.2756 |
| C6 |
2.5282 |
1.5376 |
1.5550 |
2.9253 |
2.9729 |
| 2.5069 |
2.5069 |
3.4798 |
2.1654 |
2.1930 |
2.1928 |
3.9396 |
3.2756 |
3.4115 |
3.9500 |
1.0917 |
1.0919 |
3.4585 |
2.7312 |
2.7731 |
3.4576 |
| C7 |
2.5282 |
1.5376 |
2.9253 |
2.9729 |
1.5550 |
2.5069 |
| 2.5069 |
3.4798 |
2.1654 |
3.9396 |
3.2756 |
3.4115 |
3.9500 |
2.1930 |
2.1928 |
2.7731 |
3.4576 |
1.0917 |
1.0919 |
3.4585 |
2.7312 |
| C8 |
2.5282 |
1.5376 |
2.9729 |
1.5550 |
2.9253 |
2.5069 |
2.5069 |
| 3.4798 |
2.1654 |
3.4115 |
3.9500 |
2.1930 |
2.1928 |
3.9396 |
3.2756 |
3.4585 |
2.7312 |
2.7731 |
3.4576 |
1.0917 |
1.0919 |
| H9 |
1.0917 |
3.6835 |
2.1654 |
2.1654 |
2.1654 |
3.4798 |
3.4798 |
3.4798 |
| 4.7752 |
2.4710 |
2.4963 |
2.4710 |
2.4963 |
2.4710 |
2.4963 |
4.1835 |
4.1257 |
4.1835 |
4.1257 |
4.1835 |
4.1257 |
| H10 |
3.6835 |
1.0917 |
3.4798 |
3.4798 |
3.4798 |
2.1654 |
2.1654 |
2.1654 |
4.7752 |
| 4.1835 |
4.1257 |
4.1835 |
4.1257 |
4.1835 |
4.1257 |
2.4710 |
2.4963 |
2.4710 |
2.4963 |
2.4710 |
2.4963 |
| H11 |
2.1657 |
3.2978 |
1.0917 |
2.7731 |
3.4585 |
2.1930 |
3.9396 |
3.4115 |
2.4710 |
4.1835 |
| 1.7499 |
3.7468 |
2.5470 |
3.7468 |
4.2954 |
2.8880 |
2.3270 |
4.9049 |
4.3444 |
3.5727 |
4.4596 |
| H12 |
2.1627 |
3.2456 |
1.0919 |
3.4576 |
2.7312 |
2.1928 |
3.2756 |
3.9500 |
2.4963 |
4.1257 |
1.7499 |
| 4.2954 |
3.7348 |
2.5470 |
3.7348 |
2.3270 |
2.9324 |
4.3444 |
3.3193 |
4.4596 |
4.8579 |
| H13 |
2.1657 |
3.2978 |
3.4585 |
1.0917 |
2.7731 |
3.9396 |
3.4115 |
2.1930 |
2.4710 |
4.1835 |
3.7468 |
4.2954 |
| 1.7499 |
3.7468 |
2.5470 |
4.9049 |
4.3444 |
3.5727 |
4.4596 |
2.8880 |
2.3270 |
| H14 |
2.1627 |
3.2456 |
2.7312 |
1.0919 |
3.4576 |
3.2756 |
3.9500 |
2.1928 |
2.4963 |
4.1257 |
2.5470 |
3.7348 |
1.7499 |
| 4.2954 |
3.7348 |
4.3444 |
3.3193 |
4.4596 |
4.8579 |
2.3270 |
2.9324 |
| H15 |
2.1657 |
3.2978 |
2.7731 |
3.4585 |
1.0917 |
3.4115 |
2.1930 |
3.9396 |
2.4710 |
4.1835 |
3.7468 |
2.5470 |
3.7468 |
4.2954 |
| 1.7499 |
3.5727 |
4.4596 |
2.8880 |
2.3270 |
4.9049 |
4.3444 |
| H16 |
2.1627 |
3.2456 |
3.4576 |
2.7312 |
1.0919 |
3.9500 |
2.1928 |
3.2756 |
2.4963 |
4.1257 |
4.2954 |
3.7348 |
2.5470 |
3.7348 |
1.7499 |
| 4.4596 |
4.8579 |
2.3270 |
2.9324 |
4.3444 |
3.3193 |
| H17 |
3.2978 |
2.1657 |
2.1930 |
3.9396 |
3.4115 |
1.0917 |
2.7731 |
3.4585 |
4.1835 |
2.4710 |
2.8880 |
2.3270 |
4.9049 |
4.3444 |
3.5727 |
4.4596 |
| 1.7499 |
3.7468 |
2.5470 |
3.7468 |
4.2954 |
| H18 |
3.2456 |
2.1627 |
2.1928 |
3.2756 |
3.9500 |
1.0919 |
3.4576 |
2.7312 |
4.1257 |
2.4963 |
2.3270 |
2.9324 |
4.3444 |
3.3193 |
4.4596 |
4.8579 |
1.7499 |
| 4.2954 |
3.7348 |
2.5470 |
3.7348 |
| H19 |
3.2978 |
2.1657 |
3.9396 |
3.4115 |
2.1930 |
3.4585 |
1.0917 |
2.7731 |
4.1835 |
2.4710 |
4.9049 |
4.3444 |
3.5727 |
4.4596 |
2.8880 |
2.3270 |
3.7468 |
4.2954 |
| 1.7499 |
3.7468 |
2.5470 |
| H20 |
3.2456 |
2.1627 |
3.2756 |
3.9500 |
2.1928 |
2.7312 |
1.0919 |
3.4576 |
4.1257 |
2.4963 |
4.3444 |
3.3193 |
4.4596 |
4.8579 |
2.3270 |
2.9324 |
2.5470 |
3.7348 |
1.7499 |
| 4.2954 |
3.7348 |
| H21 |
3.2978 |
2.1657 |
3.4115 |
2.1930 |
3.9396 |
2.7731 |
3.4585 |
1.0917 |
4.1835 |
2.4710 |
3.5727 |
4.4596 |
2.8880 |
2.3270 |
4.9049 |
4.3444 |
3.7468 |
2.5470 |
3.7468 |
4.2954 |
| 1.7499 |
| H22 |
3.2456 |
2.1627 |
3.9500 |
2.1928 |
3.2756 |
3.4576 |
2.7312 |
1.0919 |
4.1257 |
2.4963 |
4.4596 |
4.8579 |
2.3270 |
2.9324 |
4.3444 |
3.3193 |
4.2954 |
3.7348 |
2.5470 |
3.7348 |
1.7499 |
|
Maximum atom distance is 4.9049Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.670 |
|
C1 |
C4 |
C8 |
109.670 |
|
C1 |
C5 |
C7 |
109.670 |
|
C2 |
C6 |
C3 |
109.670 |
|
C2 |
C7 |
C5 |
109.670 |
|
C2 |
C8 |
C4 |
109.670 |
|
C3 |
C1 |
C4 |
109.218 |
|
C3 |
C1 |
C5 |
109.218 |
|
C4 |
C1 |
C5 |
109.218 |
|
C6 |
C2 |
C7 |
109.218 |
|
C6 |
C2 |
C8 |
109.218 |
|
C7 |
C2 |
C8 |
109.218 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.747 |
|
C1 |
C3 |
H12 |
109.498 |
|
C1 |
C4 |
H13 |
109.747 |
|
C1 |
C4 |
H14 |
109.498 |
|
C1 |
C5 |
H15 |
109.747 |
|
C1 |
C5 |
H17 |
72.655 |
|
C2 |
C6 |
H17 |
109.747 |
|
C2 |
C6 |
H18 |
109.498 |
|
C2 |
C7 |
H19 |
109.747 |
|
C2 |
C7 |
H20 |
109.498 |
|
C2 |
C8 |
H21 |
109.747 |
|
C2 |
C8 |
H22 |
109.498 |
|
C3 |
C1 |
H9 |
109.723 |
|
C3 |
C6 |
H17 |
110.688 |
|
C3 |
C6 |
H18 |
110.662 |
|
C4 |
C1 |
H9 |
109.723 |
|
C4 |
C8 |
H21 |
110.688 |
|
C4 |
C8 |
H22 |
110.662 |
|
C5 |
C1 |
H9 |
109.723 |
|
C5 |
C7 |
H19 |
110.688 |
|
C5 |
C7 |
H20 |
110.662 |
|
C6 |
C2 |
H10 |
109.723 |
|
C6 |
C3 |
H11 |
110.688 |
|
C6 |
C3 |
H12 |
110.662 |
|
C7 |
C2 |
H10 |
109.723 |
|
C7 |
C5 |
H15 |
110.688 |
|
C7 |
C5 |
H16 |
110.662 |
|
C8 |
C2 |
H10 |
109.723 |
|
C8 |
C4 |
H13 |
110.688 |
|
C8 |
C4 |
H14 |
110.662 |
|
H11 |
C3 |
H12 |
106.525 |
|
H13 |
C4 |
H14 |
106.525 |
|
H15 |
C5 |
H16 |
106.525 |
|
H17 |
C6 |
H18 |
106.525 |
|
H19 |
C7 |
H20 |
106.525 |
|
H21 |
C8 |
H22 |
106.525 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.