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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
HF/6-311G*
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2942 |
|
1.2942 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2942 |
|
-1.2942 |
0.0000 |
0.0000 |
| C3 |
-0.0452 |
1.4437 |
0.7744 |
|
0.7744 |
1.4437 |
-0.0452 |
| C4 |
1.2729 |
-0.6827 |
0.7744 |
|
0.7744 |
-0.6827 |
1.2729 |
| C5 |
-1.2277 |
-0.7611 |
0.7744 |
|
0.7744 |
-0.7611 |
-1.2277 |
| C6 |
0.0452 |
1.4437 |
-0.7744 |
|
-0.7744 |
1.4437 |
0.0452 |
| C7 |
-1.2729 |
-0.6827 |
-0.7744 |
|
-0.7744 |
-0.6827 |
-1.2729 |
| C8 |
1.2277 |
-0.7611 |
-0.7744 |
|
-0.7744 |
-0.7611 |
1.2277 |
| H9 |
0.0000 |
0.0000 |
2.3806 |
|
2.3806 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3806 |
|
-2.3806 |
0.0000 |
0.0000 |
| H11 |
0.7686 |
2.0185 |
1.2064 |
|
1.2064 |
2.0185 |
0.7686 |
| H12 |
-0.9637 |
1.9206 |
1.1047 |
|
1.1047 |
1.9206 |
-0.9637 |
| H13 |
1.3637 |
-1.6748 |
1.2064 |
|
1.2064 |
-1.6748 |
1.3637 |
| H14 |
2.1452 |
-0.1257 |
1.1047 |
|
1.1047 |
-0.1257 |
2.1452 |
| H15 |
-2.1323 |
-0.3436 |
1.2064 |
|
1.2064 |
-0.3436 |
-2.1323 |
| H16 |
-1.1814 |
-1.7949 |
1.1047 |
|
1.1047 |
-1.7949 |
-1.1814 |
| H17 |
-0.7686 |
2.0185 |
-1.2064 |
|
-1.2064 |
2.0185 |
-0.7686 |
| H18 |
0.9637 |
1.9206 |
-1.1047 |
|
-1.1047 |
1.9206 |
0.9637 |
| H19 |
-1.3637 |
-1.6748 |
-1.2064 |
|
-1.2064 |
-1.6748 |
-1.3637 |
| H20 |
-2.1452 |
-0.1257 |
-1.1047 |
|
-1.1047 |
-0.1257 |
-2.1452 |
| H21 |
2.1323 |
-0.3436 |
-1.2064 |
|
-1.2064 |
-0.3436 |
2.1323 |
| H22 |
1.1814 |
-1.7949 |
-1.1047 |
|
-1.1047 |
-1.7949 |
1.1814 |
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 |
| 2.5884 |
1.5351 |
1.5351 |
1.5351 |
2.5230 |
2.5230 |
2.5230 |
1.0864 |
3.6748 |
2.1616 |
2.1572 |
2.1616 |
2.1572 |
2.1616 |
2.1572 |
3.3042 |
3.2206 |
3.3042 |
3.2206 |
3.3042 |
3.2206 |
| C2 |
2.5884 |
| 2.5230 |
2.5230 |
2.5230 |
1.5351 |
1.5351 |
1.5351 |
3.6748 |
1.0864 |
3.3042 |
3.2206 |
3.3042 |
3.2206 |
3.3042 |
3.2206 |
2.1616 |
2.1572 |
2.1616 |
2.1572 |
2.1616 |
2.1572 |
| C3 |
1.5351 |
2.5230 |
| 2.5019 |
2.5019 |
1.5515 |
2.9031 |
2.9800 |
2.1601 |
3.4699 |
1.0859 |
1.0863 |
3.4493 |
2.7148 |
2.7816 |
3.4480 |
2.1856 |
2.1855 |
3.9227 |
3.2255 |
3.4438 |
3.9402 |
| C4 |
1.5351 |
2.5230 |
2.5019 |
| 2.5019 |
2.9031 |
2.9800 |
1.5515 |
2.1601 |
3.4699 |
2.7816 |
3.4480 |
1.0859 |
1.0863 |
3.4493 |
2.7148 |
3.9227 |
3.2255 |
3.4438 |
3.9402 |
2.1856 |
2.1855 |
| C5 |
1.5351 |
2.5230 |
2.5019 |
2.5019 |
| 2.9800 |
1.5515 |
2.9031 |
2.1601 |
3.4699 |
3.4493 |
2.7148 |
2.7816 |
3.4480 |
1.0859 |
1.0863 |
3.4438 |
3.9402 |
2.1856 |
2.1855 |
3.9227 |
3.2255 |
| C6 |
2.5230 |
1.5351 |
1.5515 |
2.9031 |
2.9800 |
| 2.5019 |
2.5019 |
3.4699 |
2.1601 |
2.1856 |
2.1855 |
3.9227 |
3.2255 |
3.4438 |
3.9402 |
1.0859 |
1.0863 |
3.4493 |
2.7148 |
2.7816 |
3.4480 |
| C7 |
2.5230 |
1.5351 |
2.9031 |
2.9800 |
1.5515 |
2.5019 |
| 2.5019 |
3.4699 |
2.1601 |
3.9227 |
3.2255 |
3.4438 |
3.9402 |
2.1856 |
2.1855 |
2.7816 |
3.4480 |
1.0859 |
1.0863 |
3.4493 |
2.7148 |
| C8 |
2.5230 |
1.5351 |
2.9800 |
1.5515 |
2.9031 |
2.5019 |
2.5019 |
| 3.4699 |
2.1601 |
3.4438 |
3.9402 |
2.1856 |
2.1855 |
3.9227 |
3.2255 |
3.4493 |
2.7148 |
2.7816 |
3.4480 |
1.0859 |
1.0863 |
| H9 |
1.0864 |
3.6748 |
2.1601 |
2.1601 |
2.1601 |
3.4699 |
3.4699 |
3.4699 |
| 4.7612 |
2.4584 |
2.4991 |
2.4584 |
2.4991 |
2.4584 |
2.4991 |
4.1870 |
4.0945 |
4.1870 |
4.0945 |
4.1870 |
4.0945 |
| H10 |
3.6748 |
1.0864 |
3.4699 |
3.4699 |
3.4699 |
2.1601 |
2.1601 |
2.1601 |
4.7612 |
| 4.1870 |
4.0945 |
4.1870 |
4.0945 |
4.1870 |
4.0945 |
2.4584 |
2.4991 |
2.4584 |
2.4991 |
2.4584 |
2.4991 |
| H11 |
2.1616 |
3.3042 |
1.0859 |
2.7816 |
3.4493 |
2.1856 |
3.9227 |
3.4438 |
2.4584 |
4.1870 |
| 1.7380 |
3.7409 |
2.5500 |
3.7409 |
4.2843 |
2.8608 |
2.3214 |
4.8998 |
4.2928 |
3.6415 |
4.4781 |
| H12 |
2.1572 |
3.2206 |
1.0863 |
3.4480 |
2.7148 |
2.1855 |
3.2255 |
3.9402 |
2.4991 |
4.0945 |
1.7380 |
| 4.2842 |
3.7219 |
2.5500 |
3.7219 |
2.3214 |
2.9320 |
4.2928 |
3.2349 |
4.4781 |
4.8258 |
| H13 |
2.1616 |
3.3042 |
3.4493 |
1.0859 |
2.7816 |
3.9227 |
3.4438 |
2.1856 |
2.4584 |
4.1870 |
3.7409 |
4.2842 |
| 1.7380 |
3.7409 |
2.5500 |
4.8998 |
4.2928 |
3.6415 |
4.4781 |
2.8608 |
2.3214 |
| H14 |
2.1572 |
3.2206 |
2.7148 |
1.0863 |
3.4480 |
3.2255 |
3.9402 |
2.1855 |
2.4991 |
4.0945 |
2.5500 |
3.7219 |
1.7380 |
| 4.2843 |
3.7219 |
4.2928 |
3.2349 |
4.4781 |
4.8258 |
2.3214 |
2.9320 |
| H15 |
2.1616 |
3.3042 |
2.7816 |
3.4493 |
1.0859 |
3.4438 |
2.1856 |
3.9227 |
2.4584 |
4.1870 |
3.7409 |
2.5500 |
3.7409 |
4.2843 |
| 1.7380 |
3.6415 |
4.4781 |
2.8608 |
2.3214 |
4.8998 |
4.2928 |
| H16 |
2.1572 |
3.2206 |
3.4480 |
2.7148 |
1.0863 |
3.9402 |
2.1855 |
3.2255 |
2.4991 |
4.0945 |
4.2843 |
3.7219 |
2.5500 |
3.7219 |
1.7380 |
| 4.4781 |
4.8258 |
2.3214 |
2.9320 |
4.2928 |
3.2349 |
| H17 |
3.3042 |
2.1616 |
2.1856 |
3.9227 |
3.4438 |
1.0859 |
2.7816 |
3.4493 |
4.1870 |
2.4584 |
2.8608 |
2.3214 |
4.8998 |
4.2928 |
3.6415 |
4.4781 |
| 1.7380 |
3.7409 |
2.5500 |
3.7409 |
4.2843 |
| H18 |
3.2206 |
2.1572 |
2.1855 |
3.2255 |
3.9402 |
1.0863 |
3.4480 |
2.7148 |
4.0945 |
2.4991 |
2.3214 |
2.9320 |
4.2928 |
3.2349 |
4.4781 |
4.8258 |
1.7380 |
| 4.2842 |
3.7219 |
2.5500 |
3.7219 |
| H19 |
3.3042 |
2.1616 |
3.9227 |
3.4438 |
2.1856 |
3.4493 |
1.0859 |
2.7816 |
4.1870 |
2.4584 |
4.8998 |
4.2928 |
3.6415 |
4.4781 |
2.8608 |
2.3214 |
3.7409 |
4.2842 |
| 1.7380 |
3.7409 |
2.5500 |
| H20 |
3.2206 |
2.1572 |
3.2255 |
3.9402 |
2.1855 |
2.7148 |
1.0863 |
3.4480 |
4.0945 |
2.4991 |
4.2928 |
3.2349 |
4.4781 |
4.8258 |
2.3214 |
2.9320 |
2.5500 |
3.7219 |
1.7380 |
| 4.2843 |
3.7219 |
| H21 |
3.3042 |
2.1616 |
3.4438 |
2.1856 |
3.9227 |
2.7816 |
3.4493 |
1.0859 |
4.1870 |
2.4584 |
3.6415 |
4.4781 |
2.8608 |
2.3214 |
4.8998 |
4.2928 |
3.7409 |
2.5500 |
3.7409 |
4.2843 |
| 1.7380 |
| H22 |
3.2206 |
2.1572 |
3.9402 |
2.1855 |
3.2255 |
3.4480 |
2.7148 |
1.0863 |
4.0945 |
2.4991 |
4.4781 |
4.8258 |
2.3214 |
2.9320 |
4.2928 |
3.2349 |
4.2843 |
3.7219 |
2.5500 |
3.7219 |
1.7380 |
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Maximum atom distance is 4.8998Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.652 |
|
C1 |
C4 |
C8 |
109.652 |
|
C1 |
C5 |
C7 |
109.652 |
|
C2 |
C6 |
C3 |
109.652 |
|
C2 |
C7 |
C5 |
109.652 |
|
C2 |
C8 |
C4 |
109.652 |
|
C3 |
C1 |
C4 |
109.149 |
|
C3 |
C1 |
C5 |
109.149 |
|
C4 |
C1 |
C5 |
109.149 |
|
C6 |
C2 |
C7 |
109.149 |
|
C6 |
C2 |
C8 |
109.149 |
|
C7 |
C2 |
C8 |
109.149 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.936 |
|
C1 |
C3 |
H12 |
109.561 |
|
C1 |
C4 |
H13 |
109.936 |
|
C1 |
C4 |
H14 |
109.561 |
|
C1 |
C5 |
H15 |
109.936 |
|
C1 |
C5 |
H17 |
71.821 |
|
C2 |
C6 |
H17 |
109.936 |
|
C2 |
C6 |
H18 |
109.561 |
|
C2 |
C7 |
H19 |
109.936 |
|
C2 |
C7 |
H20 |
109.561 |
|
C2 |
C8 |
H21 |
109.936 |
|
C2 |
C8 |
H22 |
109.561 |
|
C3 |
C1 |
H9 |
109.792 |
|
C3 |
C6 |
H17 |
110.694 |
|
C3 |
C6 |
H18 |
110.661 |
|
C4 |
C1 |
H9 |
109.792 |
|
C4 |
C8 |
H21 |
110.694 |
|
C4 |
C8 |
H22 |
110.661 |
|
C5 |
C1 |
H9 |
109.792 |
|
C5 |
C7 |
H19 |
110.694 |
|
C5 |
C7 |
H20 |
110.661 |
|
C6 |
C2 |
H10 |
109.792 |
|
C6 |
C3 |
H11 |
110.694 |
|
C6 |
C3 |
H12 |
110.661 |
|
C7 |
C2 |
H10 |
109.792 |
|
C7 |
C5 |
H15 |
110.694 |
|
C7 |
C5 |
H16 |
110.661 |
|
C8 |
C2 |
H10 |
109.792 |
|
C8 |
C4 |
H13 |
110.694 |
|
C8 |
C4 |
H14 |
110.661 |
|
H11 |
C3 |
H12 |
106.283 |
|
H13 |
C4 |
H14 |
106.283 |
|
H15 |
C5 |
H16 |
106.283 |
|
H17 |
C6 |
H18 |
106.283 |
|
H19 |
C7 |
H20 |
106.283 |
|
H21 |
C8 |
H22 |
106.283 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.