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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
PBEPBE/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 |
1.2946 |
|
1.2946 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2946 |
|
-1.2946 |
0.0000 |
0.0000 |
| C3 |
-0.1036 |
1.4382 |
0.7689 |
|
0.7689 |
1.4338 |
0.1529 |
| C4 |
1.2973 |
-0.6294 |
0.7689 |
|
0.7689 |
-0.8493 |
1.1652 |
| C5 |
-1.1937 |
-0.8088 |
0.7689 |
|
0.7689 |
-0.5845 |
-1.3181 |
| C6 |
0.1036 |
1.4382 |
-0.7689 |
|
-0.7689 |
1.3971 |
0.3567 |
| C7 |
-1.2973 |
-0.6294 |
-0.7689 |
|
-0.7689 |
-0.3896 |
-1.3883 |
| C8 |
1.1937 |
-0.8088 |
-0.7689 |
|
-0.7689 |
-1.0075 |
1.0315 |
| H9 |
0.0000 |
0.0000 |
2.4076 |
|
2.4076 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.4076 |
|
-2.4076 |
0.0000 |
0.0000 |
| H11 |
0.7404 |
2.0402 |
1.1779 |
|
1.1779 |
1.8767 |
1.0901 |
| H12 |
-1.0422 |
1.9388 |
1.2045 |
|
1.2045 |
2.0928 |
-0.6823 |
| H13 |
1.3966 |
-1.6613 |
1.1779 |
|
1.1779 |
-1.8824 |
1.0802 |
| H14 |
2.2002 |
-0.0668 |
1.2045 |
|
1.2045 |
-0.4556 |
2.1535 |
| H15 |
-2.1370 |
-0.3789 |
1.1779 |
|
1.1779 |
0.0057 |
-2.1703 |
| H16 |
-1.1580 |
-1.8720 |
1.2045 |
|
1.2045 |
-1.6372 |
-1.4713 |
| H17 |
-0.7404 |
2.0402 |
-1.1779 |
|
-1.1779 |
2.1391 |
-0.3672 |
| H18 |
1.0422 |
1.9388 |
-1.2045 |
|
-1.2045 |
1.7235 |
1.3692 |
| H19 |
-1.3966 |
-1.6613 |
-1.1779 |
|
-1.1779 |
-1.3876 |
-1.6689 |
| H20 |
-2.2002 |
-0.0668 |
-1.2045 |
|
-1.2045 |
0.3240 |
-2.1772 |
| H21 |
2.1370 |
-0.3789 |
-1.1779 |
|
-1.1779 |
-0.7515 |
2.0361 |
| H22 |
1.1580 |
-1.8720 |
-1.2045 |
|
-1.2045 |
-2.0475 |
0.8080 |
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 |
| 2.5891 |
1.5347 |
1.5347 |
1.5347 |
2.5173 |
2.5173 |
2.5173 |
1.1130 |
3.7022 |
2.1735 |
2.2031 |
2.1735 |
2.2031 |
2.1735 |
2.2031 |
3.2899 |
3.3302 |
3.2899 |
3.3302 |
3.2899 |
3.3302 |
| C2 |
2.5891 |
| 2.5173 |
2.5173 |
2.5173 |
1.5347 |
1.5347 |
1.5347 |
3.7022 |
1.1130 |
3.2899 |
3.3302 |
3.2899 |
3.3302 |
3.2899 |
3.3302 |
2.1735 |
2.2031 |
2.1735 |
2.2031 |
2.1735 |
2.2031 |
| C3 |
1.5347 |
2.5173 |
| 2.4974 |
2.4974 |
1.5516 |
2.8398 |
3.0160 |
2.1828 |
3.4884 |
1.1144 |
1.1496 |
3.4676 |
2.7860 |
2.7575 |
3.5013 |
2.1349 |
2.3361 |
3.8818 |
3.2488 |
3.4802 |
4.0550 |
| C4 |
1.5347 |
2.5173 |
2.4974 |
| 2.4974 |
2.8398 |
3.0160 |
1.5516 |
2.1828 |
3.4884 |
2.7575 |
3.5013 |
1.1144 |
1.1496 |
3.4676 |
2.7860 |
3.8818 |
3.2488 |
3.4802 |
4.0550 |
2.1349 |
2.3361 |
| C5 |
1.5347 |
2.5173 |
2.4974 |
2.4974 |
| 3.0160 |
1.5516 |
2.8398 |
2.1828 |
3.4884 |
3.4676 |
2.7860 |
2.7575 |
3.5013 |
1.1144 |
1.1496 |
3.4802 |
4.0550 |
2.1349 |
2.3361 |
3.8818 |
3.2488 |
| C6 |
2.5173 |
1.5347 |
1.5516 |
2.8398 |
3.0160 |
| 2.4974 |
2.4974 |
3.4884 |
2.1828 |
2.1349 |
2.3361 |
3.8818 |
3.2488 |
3.4802 |
4.0550 |
1.1144 |
1.1496 |
3.4676 |
2.7860 |
2.7575 |
3.5013 |
| C7 |
2.5173 |
1.5347 |
2.8398 |
3.0160 |
1.5516 |
2.4974 |
| 2.4974 |
3.4884 |
2.1828 |
3.8818 |
3.2488 |
3.4802 |
4.0550 |
2.1349 |
2.3361 |
2.7575 |
3.5013 |
1.1144 |
1.1496 |
3.4676 |
2.7860 |
| C8 |
2.5173 |
1.5347 |
3.0160 |
1.5516 |
2.8398 |
2.4974 |
2.4974 |
| 3.4884 |
2.1828 |
3.4802 |
4.0550 |
2.1349 |
2.3361 |
3.8818 |
3.2488 |
3.4676 |
2.7860 |
2.7575 |
3.5013 |
1.1144 |
1.1496 |
| H9 |
1.1130 |
3.7022 |
2.1828 |
2.1828 |
2.1828 |
3.4884 |
3.4884 |
3.4884 |
| 4.8152 |
2.4945 |
2.5086 |
2.4945 |
2.5086 |
2.4945 |
2.5086 |
4.1913 |
4.2299 |
4.1913 |
4.2299 |
4.1913 |
4.2299 |
| H10 |
3.7022 |
1.1130 |
3.4884 |
3.4884 |
3.4884 |
2.1828 |
2.1828 |
2.1828 |
4.8152 |
| 4.1913 |
4.2299 |
4.1913 |
4.2299 |
4.1913 |
4.2299 |
2.4945 |
2.5086 |
2.4945 |
2.5086 |
2.4945 |
2.5086 |
| H11 |
2.1735 |
3.2899 |
1.1144 |
2.7575 |
3.4676 |
2.1349 |
3.8818 |
3.4802 |
2.4945 |
4.1913 |
| 1.7857 |
3.7592 |
2.5634 |
3.7592 |
4.3485 |
2.7826 |
2.4036 |
4.8803 |
4.3316 |
3.6541 |
4.5995 |
| H12 |
2.2031 |
3.3302 |
1.1496 |
3.5013 |
2.7860 |
2.3361 |
3.2488 |
4.0550 |
2.5086 |
4.2299 |
1.7857 |
| 4.3485 |
3.8126 |
2.5634 |
3.8126 |
2.4036 |
3.1856 |
4.3316 |
3.3416 |
4.5995 |
5.0166 |
| H13 |
2.1735 |
3.2899 |
3.4676 |
1.1144 |
2.7575 |
3.8818 |
3.4802 |
2.1349 |
2.4945 |
4.1913 |
3.7592 |
4.3485 |
| 1.7857 |
3.7592 |
2.5634 |
4.8803 |
4.3316 |
3.6541 |
4.5995 |
2.7826 |
2.4036 |
| H14 |
2.2031 |
3.3302 |
2.7860 |
1.1496 |
3.5013 |
3.2488 |
4.0550 |
2.3361 |
2.5086 |
4.2299 |
2.5634 |
3.8126 |
1.7857 |
| 4.3485 |
3.8126 |
4.3316 |
3.3416 |
4.5995 |
5.0166 |
2.4036 |
3.1856 |
| H15 |
2.1735 |
3.2899 |
2.7575 |
3.4676 |
1.1144 |
3.4802 |
2.1349 |
3.8818 |
2.4945 |
4.1913 |
3.7592 |
2.5634 |
3.7592 |
4.3485 |
| 1.7857 |
3.6541 |
4.5995 |
2.7826 |
2.4036 |
4.8803 |
4.3316 |
| H16 |
2.2031 |
3.3302 |
3.5013 |
2.7860 |
1.1496 |
4.0550 |
2.3361 |
3.2488 |
2.5086 |
4.2299 |
4.3485 |
3.8126 |
2.5634 |
3.8126 |
1.7857 |
| 4.5995 |
5.0166 |
2.4036 |
3.1856 |
4.3316 |
3.3416 |
| H17 |
3.2899 |
2.1735 |
2.1349 |
3.8818 |
3.4802 |
1.1144 |
2.7575 |
3.4676 |
4.1913 |
2.4945 |
2.7826 |
2.4036 |
4.8803 |
4.3316 |
3.6541 |
4.5995 |
| 1.7857 |
3.7592 |
2.5634 |
3.7592 |
4.3485 |
| H18 |
3.3302 |
2.2031 |
2.3361 |
3.2488 |
4.0550 |
1.1496 |
3.5013 |
2.7860 |
4.2299 |
2.5086 |
2.4036 |
3.1856 |
4.3316 |
3.3416 |
4.5995 |
5.0166 |
1.7857 |
| 4.3485 |
3.8126 |
2.5634 |
3.8126 |
| H19 |
3.2899 |
2.1735 |
3.8818 |
3.4802 |
2.1349 |
3.4676 |
1.1144 |
2.7575 |
4.1913 |
2.4945 |
4.8803 |
4.3316 |
3.6541 |
4.5995 |
2.7826 |
2.4036 |
3.7592 |
4.3485 |
| 1.7857 |
3.7592 |
2.5634 |
| H20 |
3.3302 |
2.2031 |
3.2488 |
4.0550 |
2.3361 |
2.7860 |
1.1496 |
3.5013 |
4.2299 |
2.5086 |
4.3316 |
3.3416 |
4.5995 |
5.0166 |
2.4036 |
3.1856 |
2.5634 |
3.8126 |
1.7857 |
| 4.3485 |
3.8126 |
| H21 |
3.2899 |
2.1735 |
3.4802 |
2.1349 |
3.8818 |
2.7575 |
3.4676 |
1.1144 |
4.1913 |
2.4945 |
3.6541 |
4.5995 |
2.7826 |
2.4036 |
4.8803 |
4.3316 |
3.7592 |
2.5634 |
3.7592 |
4.3485 |
| 1.7857 |
| H22 |
3.3302 |
2.2031 |
4.0550 |
2.3361 |
3.2488 |
3.5013 |
2.7860 |
1.1496 |
4.2299 |
2.5086 |
4.5995 |
5.0166 |
2.4036 |
3.1856 |
4.3316 |
3.3416 |
4.3485 |
3.8126 |
2.5634 |
3.8126 |
1.7857 |
|
Maximum atom distance is 5.0166Å
between atoms H14 and H20.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.297 |
|
C1 |
C4 |
C8 |
109.297 |
|
C1 |
C5 |
C7 |
109.297 |
|
C2 |
C6 |
C3 |
109.297 |
|
C2 |
C7 |
C5 |
109.297 |
|
C2 |
C8 |
C4 |
109.297 |
|
C3 |
C1 |
C4 |
108.905 |
|
C3 |
C1 |
C5 |
108.905 |
|
C4 |
C1 |
C5 |
108.905 |
|
C6 |
C2 |
C7 |
108.905 |
|
C6 |
C2 |
C8 |
108.905 |
|
C7 |
C2 |
C8 |
108.905 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.230 |
|
C1 |
C3 |
H12 |
109.476 |
|
C1 |
C4 |
H13 |
109.230 |
|
C1 |
C4 |
H14 |
109.476 |
|
C1 |
C5 |
H15 |
109.230 |
|
C1 |
C5 |
H17 |
70.057 |
|
C2 |
C6 |
H17 |
109.230 |
|
C2 |
C6 |
H18 |
109.476 |
|
C2 |
C7 |
H19 |
109.230 |
|
C2 |
C7 |
H20 |
109.476 |
|
C2 |
C8 |
H21 |
109.230 |
|
C2 |
C8 |
H22 |
109.476 |
|
C3 |
C1 |
H9 |
110.031 |
|
C3 |
C6 |
H17 |
105.230 |
|
C3 |
C6 |
H18 |
118.982 |
|
C4 |
C1 |
H9 |
110.031 |
|
C4 |
C8 |
H21 |
105.230 |
|
C4 |
C8 |
H22 |
118.982 |
|
C5 |
C1 |
H9 |
110.031 |
|
C5 |
C7 |
H19 |
105.230 |
|
C5 |
C7 |
H20 |
118.982 |
|
C6 |
C2 |
H10 |
110.031 |
|
C6 |
C3 |
H11 |
105.230 |
|
C6 |
C3 |
H12 |
118.982 |
|
C7 |
C2 |
H10 |
110.031 |
|
C7 |
C5 |
H15 |
105.230 |
|
C7 |
C5 |
H16 |
118.982 |
|
C8 |
C2 |
H10 |
110.031 |
|
C8 |
C4 |
H13 |
105.230 |
|
C8 |
C4 |
H14 |
118.982 |
|
H11 |
C3 |
H12 |
104.122 |
|
H13 |
C4 |
H14 |
104.122 |
|
H15 |
C5 |
H16 |
104.122 |
|
H17 |
C6 |
H18 |
104.122 |
|
H19 |
C7 |
H20 |
104.122 |
|
H21 |
C8 |
H22 |
104.122 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.