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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
PBE1PBE/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 |
1.2918 |
|
0.0000 |
-1.2918 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2918 |
|
0.0000 |
1.2918 |
0.0000 |
| C3 |
-0.0518 |
1.4422 |
0.7728 |
|
1.4422 |
-0.7728 |
0.0518 |
| C4 |
1.2749 |
-0.6763 |
0.7728 |
|
-0.6763 |
-0.7728 |
-1.2749 |
| C5 |
-1.2231 |
-0.7659 |
0.7728 |
|
-0.7659 |
-0.7728 |
1.2231 |
| C6 |
0.0518 |
1.4422 |
-0.7728 |
|
1.4422 |
0.7728 |
-0.0518 |
| C7 |
-1.2749 |
-0.6763 |
-0.7728 |
|
-0.6763 |
0.7728 |
1.2749 |
| C8 |
1.2231 |
-0.7659 |
-0.7728 |
|
-0.7659 |
0.7728 |
-1.2231 |
| H9 |
0.0000 |
0.0000 |
2.3888 |
|
0.0000 |
-2.3888 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3888 |
|
0.0000 |
2.3888 |
0.0000 |
| H11 |
0.7623 |
2.0270 |
1.2177 |
|
2.0270 |
-1.2177 |
-0.7623 |
| H12 |
-0.9873 |
1.9128 |
1.1001 |
|
1.9128 |
-1.1001 |
0.9873 |
| H13 |
1.3743 |
-1.6737 |
1.2177 |
|
-1.6737 |
-1.2177 |
-1.3743 |
| H14 |
2.1502 |
-0.1014 |
1.1001 |
|
-0.1014 |
-1.1001 |
-2.1502 |
| H15 |
-2.1366 |
-0.3534 |
1.2177 |
|
-0.3534 |
-1.2177 |
2.1366 |
| H16 |
-1.1629 |
-1.8114 |
1.1001 |
|
-1.8114 |
-1.1001 |
1.1629 |
| H17 |
-0.7623 |
2.0270 |
-1.2177 |
|
2.0270 |
1.2177 |
0.7623 |
| H18 |
0.9873 |
1.9128 |
-1.1001 |
|
1.9128 |
1.1001 |
-0.9873 |
| H19 |
-1.3743 |
-1.6737 |
-1.2177 |
|
-1.6737 |
1.2177 |
1.3743 |
| H20 |
-2.1502 |
-0.1014 |
-1.1001 |
|
-0.1014 |
1.1001 |
2.1502 |
| H21 |
2.1366 |
-0.3534 |
-1.2177 |
|
-0.3534 |
1.2177 |
-2.1366 |
| H22 |
1.1629 |
-1.8114 |
-1.1001 |
|
-1.8114 |
1.1001 |
-1.1629 |
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 |
| 2.5836 |
1.5336 |
1.5336 |
1.5336 |
2.5189 |
2.5189 |
2.5189 |
1.0970 |
3.6806 |
2.1669 |
2.1611 |
2.1669 |
2.1611 |
2.1669 |
2.1611 |
3.3147 |
3.2178 |
3.3147 |
3.2178 |
3.3147 |
3.2178 |
| C2 |
2.5836 |
| 2.5189 |
2.5189 |
2.5189 |
1.5336 |
1.5336 |
1.5336 |
3.6806 |
1.0970 |
3.3147 |
3.2178 |
3.3147 |
3.2178 |
3.3147 |
3.2178 |
2.1669 |
2.1611 |
2.1669 |
2.1611 |
2.1669 |
2.1611 |
| C3 |
1.5336 |
2.5189 |
| 2.4996 |
2.4996 |
1.5490 |
2.8935 |
2.9816 |
2.1666 |
3.4754 |
1.0967 |
1.0972 |
3.4555 |
2.7089 |
2.7872 |
3.4536 |
2.1929 |
2.1929 |
3.9268 |
3.2083 |
3.4605 |
3.9457 |
| C4 |
1.5336 |
2.5189 |
2.4996 |
| 2.4996 |
2.8935 |
2.9816 |
1.5490 |
2.1666 |
3.4754 |
2.7872 |
3.4536 |
1.0967 |
1.0972 |
3.4555 |
2.7089 |
3.9268 |
3.2083 |
3.4605 |
3.9457 |
2.1929 |
2.1929 |
| C5 |
1.5336 |
2.5189 |
2.4996 |
2.4996 |
| 2.9816 |
1.5490 |
2.8935 |
2.1666 |
3.4754 |
3.4555 |
2.7089 |
2.7872 |
3.4536 |
1.0967 |
1.0972 |
3.4605 |
3.9457 |
2.1929 |
2.1929 |
3.9268 |
3.2083 |
| C6 |
2.5189 |
1.5336 |
1.5490 |
2.8935 |
2.9816 |
| 2.4996 |
2.4996 |
3.4754 |
2.1666 |
2.1929 |
2.1929 |
3.9268 |
3.2083 |
3.4605 |
3.9457 |
1.0967 |
1.0972 |
3.4555 |
2.7089 |
2.7872 |
3.4536 |
| C7 |
2.5189 |
1.5336 |
2.8935 |
2.9816 |
1.5490 |
2.4996 |
| 2.4996 |
3.4754 |
2.1666 |
3.9268 |
3.2083 |
3.4605 |
3.9457 |
2.1929 |
2.1929 |
2.7872 |
3.4536 |
1.0967 |
1.0972 |
3.4555 |
2.7089 |
| C8 |
2.5189 |
1.5336 |
2.9816 |
1.5490 |
2.8935 |
2.4996 |
2.4996 |
| 3.4754 |
2.1666 |
3.4605 |
3.9457 |
2.1929 |
2.1929 |
3.9268 |
3.2083 |
3.4555 |
2.7089 |
2.7872 |
3.4536 |
1.0967 |
1.0972 |
| H9 |
1.0970 |
3.6806 |
2.1666 |
2.1666 |
2.1666 |
3.4754 |
3.4754 |
3.4754 |
| 4.7776 |
2.4620 |
2.5088 |
2.4620 |
2.5088 |
2.4620 |
2.5088 |
4.2068 |
4.0995 |
4.2068 |
4.0995 |
4.2068 |
4.0995 |
| H10 |
3.6806 |
1.0970 |
3.4754 |
3.4754 |
3.4754 |
2.1666 |
2.1666 |
2.1666 |
4.7776 |
| 4.2068 |
4.0995 |
4.2068 |
4.0995 |
4.2068 |
4.0995 |
2.4620 |
2.5088 |
2.4620 |
2.5088 |
2.4620 |
2.5088 |
| H11 |
2.1669 |
3.3147 |
1.0967 |
2.7872 |
3.4555 |
2.1929 |
3.9268 |
3.4605 |
2.4620 |
4.2068 |
| 1.7572 |
3.7509 |
2.5436 |
3.7509 |
4.2958 |
2.8733 |
2.3315 |
4.9185 |
4.2877 |
3.6724 |
4.5018 |
| H12 |
2.1611 |
3.2178 |
1.0972 |
3.4536 |
2.7089 |
2.1929 |
3.2083 |
3.9457 |
2.5088 |
4.0995 |
1.7572 |
| 4.2958 |
3.7283 |
2.5436 |
3.7283 |
2.3315 |
2.9563 |
4.2877 |
3.2015 |
4.5018 |
4.8305 |
| H13 |
2.1669 |
3.3147 |
3.4555 |
1.0967 |
2.7872 |
3.9268 |
3.4605 |
2.1929 |
2.4620 |
4.2068 |
3.7509 |
4.2958 |
| 1.7572 |
3.7509 |
2.5436 |
4.9185 |
4.2877 |
3.6724 |
4.5018 |
2.8733 |
2.3315 |
| H14 |
2.1611 |
3.2178 |
2.7089 |
1.0972 |
3.4536 |
3.2083 |
3.9457 |
2.1929 |
2.5088 |
4.0995 |
2.5436 |
3.7283 |
1.7572 |
| 4.2958 |
3.7283 |
4.2877 |
3.2015 |
4.5018 |
4.8305 |
2.3315 |
2.9563 |
| H15 |
2.1669 |
3.3147 |
2.7872 |
3.4555 |
1.0967 |
3.4605 |
2.1929 |
3.9268 |
2.4620 |
4.2068 |
3.7509 |
2.5436 |
3.7509 |
4.2958 |
| 1.7572 |
3.6724 |
4.5018 |
2.8733 |
2.3315 |
4.9185 |
4.2877 |
| H16 |
2.1611 |
3.2178 |
3.4536 |
2.7089 |
1.0972 |
3.9457 |
2.1929 |
3.2083 |
2.5088 |
4.0995 |
4.2958 |
3.7283 |
2.5436 |
3.7283 |
1.7572 |
| 4.5018 |
4.8305 |
2.3315 |
2.9563 |
4.2877 |
3.2015 |
| H17 |
3.3147 |
2.1669 |
2.1929 |
3.9268 |
3.4605 |
1.0967 |
2.7872 |
3.4555 |
4.2068 |
2.4620 |
2.8733 |
2.3315 |
4.9185 |
4.2877 |
3.6724 |
4.5018 |
| 1.7572 |
3.7509 |
2.5436 |
3.7509 |
4.2958 |
| H18 |
3.2178 |
2.1611 |
2.1929 |
3.2083 |
3.9457 |
1.0972 |
3.4536 |
2.7089 |
4.0995 |
2.5088 |
2.3315 |
2.9563 |
4.2877 |
3.2015 |
4.5018 |
4.8305 |
1.7572 |
| 4.2958 |
3.7283 |
2.5436 |
3.7283 |
| H19 |
3.3147 |
2.1669 |
3.9268 |
3.4605 |
2.1929 |
3.4555 |
1.0967 |
2.7872 |
4.2068 |
2.4620 |
4.9185 |
4.2877 |
3.6724 |
4.5018 |
2.8733 |
2.3315 |
3.7509 |
4.2958 |
| 1.7572 |
3.7509 |
2.5436 |
| H20 |
3.2178 |
2.1611 |
3.2083 |
3.9457 |
2.1929 |
2.7089 |
1.0972 |
3.4536 |
4.0995 |
2.5088 |
4.2877 |
3.2015 |
4.5018 |
4.8305 |
2.3315 |
2.9563 |
2.5436 |
3.7283 |
1.7572 |
| 4.2958 |
3.7283 |
| H21 |
3.3147 |
2.1669 |
3.4605 |
2.1929 |
3.9268 |
2.7872 |
3.4555 |
1.0967 |
4.2068 |
2.4620 |
3.6724 |
4.5018 |
2.8733 |
2.3315 |
4.9185 |
4.2877 |
3.7509 |
2.5436 |
3.7509 |
4.2958 |
| 1.7572 |
| H22 |
3.2178 |
2.1611 |
3.9457 |
2.1929 |
3.2083 |
3.4536 |
2.7089 |
1.0972 |
4.0995 |
2.5088 |
4.5018 |
4.8305 |
2.3315 |
2.9563 |
4.2877 |
3.2015 |
4.2958 |
3.7283 |
2.5436 |
3.7283 |
1.7572 |
|
Maximum atom distance is 4.9185Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.597 |
|
C1 |
C4 |
C8 |
109.597 |
|
C1 |
C5 |
C7 |
109.597 |
|
C2 |
C6 |
C3 |
109.597 |
|
C2 |
C7 |
C5 |
109.597 |
|
C2 |
C8 |
C4 |
109.597 |
|
C3 |
C1 |
C4 |
109.160 |
|
C3 |
C1 |
C5 |
109.160 |
|
C4 |
C1 |
C5 |
109.160 |
|
C6 |
C2 |
C7 |
109.160 |
|
C6 |
C2 |
C8 |
109.160 |
|
C7 |
C2 |
C8 |
109.160 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.823 |
|
C1 |
C3 |
H12 |
109.339 |
|
C1 |
C4 |
H13 |
109.823 |
|
C1 |
C4 |
H14 |
109.339 |
|
C1 |
C5 |
H15 |
109.823 |
|
C1 |
C5 |
H17 |
71.662 |
|
C2 |
C6 |
H17 |
109.823 |
|
C2 |
C6 |
H18 |
109.339 |
|
C2 |
C7 |
H19 |
109.823 |
|
C2 |
C7 |
H20 |
109.339 |
|
C2 |
C8 |
H21 |
109.823 |
|
C2 |
C8 |
H22 |
109.339 |
|
C3 |
C1 |
H9 |
109.781 |
|
C3 |
C6 |
H17 |
110.808 |
|
C3 |
C6 |
H18 |
110.772 |
|
C4 |
C1 |
H9 |
109.781 |
|
C4 |
C8 |
H21 |
110.808 |
|
C4 |
C8 |
H22 |
110.772 |
|
C5 |
C1 |
H9 |
109.781 |
|
C5 |
C7 |
H19 |
110.807 |
|
C5 |
C7 |
H20 |
110.772 |
|
C6 |
C2 |
H10 |
109.781 |
|
C6 |
C3 |
H11 |
110.808 |
|
C6 |
C3 |
H12 |
110.772 |
|
C7 |
C2 |
H10 |
109.781 |
|
C7 |
C5 |
H15 |
110.808 |
|
C7 |
C5 |
H16 |
110.772 |
|
C8 |
C2 |
H10 |
109.781 |
|
C8 |
C4 |
H13 |
110.807 |
|
C8 |
C4 |
H14 |
110.772 |
|
H11 |
C3 |
H12 |
106.449 |
|
H13 |
C4 |
H14 |
106.449 |
|
H15 |
C5 |
H16 |
106.449 |
|
H17 |
C6 |
H18 |
106.449 |
|
H19 |
C7 |
H20 |
106.449 |
|
H21 |
C8 |
H22 |
106.449 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.