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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
B3LYP/CEP-121G
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3133 |
|
0.0000 |
-1.3133 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3133 |
|
0.0000 |
1.3133 |
0.0000 |
| C3 |
-0.0223 |
1.4687 |
0.7877 |
|
1.4687 |
-0.7877 |
0.0223 |
| C4 |
1.2831 |
-0.7150 |
0.7877 |
|
-0.7150 |
-0.7877 |
-1.2831 |
| C5 |
-1.2608 |
-0.7537 |
0.7877 |
|
-0.7537 |
-0.7877 |
1.2608 |
| C6 |
0.0223 |
1.4687 |
-0.7877 |
|
1.4687 |
0.7877 |
-0.0223 |
| C7 |
-1.2831 |
-0.7150 |
-0.7877 |
|
-0.7150 |
0.7877 |
1.2831 |
| C8 |
1.2608 |
-0.7537 |
-0.7877 |
|
-0.7537 |
0.7877 |
-1.2608 |
| H9 |
0.0000 |
0.0000 |
2.4136 |
|
0.0000 |
-2.4136 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.4136 |
|
0.0000 |
2.4136 |
0.0000 |
| H11 |
0.8336 |
2.0226 |
1.2010 |
|
2.0226 |
-1.2010 |
-0.8336 |
| H12 |
-0.9296 |
1.9744 |
1.1506 |
|
1.9744 |
-1.1506 |
0.9296 |
| H13 |
1.3348 |
-1.7332 |
1.2010 |
|
-1.7332 |
-1.2010 |
-1.3348 |
| H14 |
2.1747 |
-0.1822 |
1.1506 |
|
-0.1822 |
-1.1506 |
-2.1747 |
| H15 |
-2.1684 |
-0.2894 |
1.2010 |
|
-0.2894 |
-1.2010 |
2.1684 |
| H16 |
-1.2451 |
-1.7922 |
1.1506 |
|
-1.7922 |
-1.1506 |
1.2451 |
| H17 |
-0.8336 |
2.0226 |
-1.2010 |
|
2.0226 |
1.2010 |
0.8336 |
| H18 |
0.9296 |
1.9744 |
-1.1506 |
|
1.9744 |
1.1506 |
-0.9296 |
| H19 |
-1.3348 |
-1.7332 |
-1.2010 |
|
-1.7332 |
1.2010 |
1.3348 |
| H20 |
-2.1747 |
-0.1822 |
-1.1506 |
|
-0.1822 |
1.1506 |
2.1747 |
| H21 |
2.1684 |
-0.2894 |
-1.2010 |
|
-0.2894 |
1.2010 |
-2.1684 |
| H22 |
1.2451 |
-1.7922 |
-1.1506 |
|
-1.7922 |
1.1506 |
-1.2451 |
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 |
| 2.6266 |
1.5600 |
1.5600 |
1.5600 |
2.5636 |
2.5636 |
2.5636 |
1.1003 |
3.7269 |
2.1905 |
2.1884 |
2.1905 |
2.1884 |
2.1905 |
2.1884 |
3.3327 |
3.2914 |
3.3327 |
3.2914 |
3.3327 |
3.2914 |
| C2 |
2.6266 |
| 2.5636 |
2.5636 |
2.5636 |
1.5600 |
1.5600 |
1.5600 |
3.7269 |
1.1003 |
3.3327 |
3.2914 |
3.3327 |
3.2914 |
3.3327 |
3.2914 |
2.1905 |
2.1884 |
2.1905 |
2.1884 |
2.1905 |
2.1884 |
| C3 |
1.5600 |
2.5636 |
| 2.5441 |
2.5441 |
1.5761 |
2.9732 |
3.0112 |
2.1911 |
3.5222 |
1.1000 |
1.1003 |
3.5020 |
2.7720 |
2.8048 |
3.5015 |
2.2181 |
2.2179 |
3.9912 |
3.3340 |
3.4416 |
3.9996 |
| C4 |
1.5600 |
2.5636 |
2.5441 |
| 2.5441 |
2.9732 |
3.0112 |
1.5761 |
2.1911 |
3.5222 |
2.8048 |
3.5015 |
1.1000 |
1.1003 |
3.5020 |
2.7720 |
3.9912 |
3.3340 |
3.4416 |
3.9996 |
2.2181 |
2.2179 |
| C5 |
1.5600 |
2.5636 |
2.5441 |
2.5441 |
| 3.0112 |
1.5761 |
2.9732 |
2.1911 |
3.5222 |
3.5020 |
2.7720 |
2.8048 |
3.5015 |
1.1000 |
1.1003 |
3.4416 |
3.9996 |
2.2181 |
2.2179 |
3.9912 |
3.3340 |
| C6 |
2.5636 |
1.5600 |
1.5761 |
2.9732 |
3.0112 |
| 2.5441 |
2.5441 |
3.5222 |
2.1911 |
2.2181 |
2.2179 |
3.9912 |
3.3340 |
3.4416 |
3.9996 |
1.1000 |
1.1003 |
3.5020 |
2.7720 |
2.8048 |
3.5015 |
| C7 |
2.5636 |
1.5600 |
2.9732 |
3.0112 |
1.5761 |
2.5441 |
| 2.5441 |
3.5222 |
2.1911 |
3.9912 |
3.3340 |
3.4416 |
3.9996 |
2.2181 |
2.2179 |
2.8048 |
3.5015 |
1.1000 |
1.1003 |
3.5020 |
2.7720 |
| C8 |
2.5636 |
1.5600 |
3.0112 |
1.5761 |
2.9732 |
2.5441 |
2.5441 |
| 3.5222 |
2.1911 |
3.4416 |
3.9996 |
2.2181 |
2.2179 |
3.9912 |
3.3340 |
3.5020 |
2.7720 |
2.8048 |
3.5015 |
1.1000 |
1.1003 |
| H9 |
1.1003 |
3.7269 |
2.1911 |
2.1911 |
2.1911 |
3.5222 |
3.5222 |
3.5222 |
| 4.8272 |
2.5012 |
2.5214 |
2.5012 |
2.5214 |
2.5012 |
2.5214 |
4.2250 |
4.1793 |
4.2250 |
4.1793 |
4.2250 |
4.1793 |
| H10 |
3.7269 |
1.1003 |
3.5222 |
3.5222 |
3.5222 |
2.1911 |
2.1911 |
2.1911 |
4.8272 |
| 4.2250 |
4.1793 |
4.2250 |
4.1793 |
4.2250 |
4.1793 |
2.5012 |
2.5214 |
2.5012 |
2.5214 |
2.5012 |
2.5214 |
| H11 |
2.1905 |
3.3327 |
1.1000 |
2.8048 |
3.5020 |
2.2181 |
3.9912 |
3.4416 |
2.5012 |
4.2250 |
| 1.7645 |
3.7890 |
2.5811 |
3.7890 |
4.3447 |
2.9238 |
2.3541 |
4.9575 |
4.4091 |
3.5911 |
4.5002 |
| H12 |
2.1884 |
3.2914 |
1.1003 |
3.5015 |
2.7720 |
2.2179 |
3.3340 |
3.9996 |
2.5214 |
4.1793 |
1.7645 |
| 4.3447 |
3.7799 |
2.5811 |
3.7799 |
2.3541 |
2.9584 |
4.4091 |
3.3907 |
4.5002 |
4.9206 |
| H13 |
2.1905 |
3.3327 |
3.5020 |
1.1000 |
2.8048 |
3.9912 |
3.4416 |
2.2181 |
2.5012 |
4.2250 |
3.7890 |
4.3447 |
| 1.7645 |
3.7890 |
2.5811 |
4.9575 |
4.4091 |
3.5911 |
4.5002 |
2.9238 |
2.3541 |
| H14 |
2.1884 |
3.2914 |
2.7720 |
1.1003 |
3.5015 |
3.3340 |
3.9996 |
2.2179 |
2.5214 |
4.1793 |
2.5811 |
3.7799 |
1.7645 |
| 4.3447 |
3.7799 |
4.4091 |
3.3907 |
4.5002 |
4.9206 |
2.3541 |
2.9584 |
| H15 |
2.1905 |
3.3327 |
2.8048 |
3.5020 |
1.1000 |
3.4416 |
2.2181 |
3.9912 |
2.5012 |
4.2250 |
3.7890 |
2.5811 |
3.7890 |
4.3447 |
| 1.7645 |
3.5911 |
4.5002 |
2.9238 |
2.3541 |
4.9575 |
4.4091 |
| H16 |
2.1884 |
3.2914 |
3.5015 |
2.7720 |
1.1003 |
3.9996 |
2.2179 |
3.3340 |
2.5214 |
4.1793 |
4.3447 |
3.7799 |
2.5811 |
3.7799 |
1.7645 |
| 4.5002 |
4.9206 |
2.3541 |
2.9584 |
4.4091 |
3.3907 |
| H17 |
3.3327 |
2.1905 |
2.2181 |
3.9912 |
3.4416 |
1.1000 |
2.8048 |
3.5020 |
4.2250 |
2.5012 |
2.9238 |
2.3541 |
4.9575 |
4.4091 |
3.5911 |
4.5002 |
| 1.7645 |
3.7890 |
2.5811 |
3.7890 |
4.3447 |
| H18 |
3.2914 |
2.1884 |
2.2179 |
3.3340 |
3.9996 |
1.1003 |
3.5015 |
2.7720 |
4.1793 |
2.5214 |
2.3541 |
2.9584 |
4.4091 |
3.3907 |
4.5002 |
4.9206 |
1.7645 |
| 4.3447 |
3.7799 |
2.5811 |
3.7799 |
| H19 |
3.3327 |
2.1905 |
3.9912 |
3.4416 |
2.2181 |
3.5020 |
1.1000 |
2.8048 |
4.2250 |
2.5012 |
4.9575 |
4.4091 |
3.5911 |
4.5002 |
2.9238 |
2.3541 |
3.7890 |
4.3447 |
| 1.7645 |
3.7890 |
2.5811 |
| H20 |
3.2914 |
2.1884 |
3.3340 |
3.9996 |
2.2179 |
2.7720 |
1.1003 |
3.5015 |
4.1793 |
2.5214 |
4.4091 |
3.3907 |
4.5002 |
4.9206 |
2.3541 |
2.9584 |
2.5811 |
3.7799 |
1.7645 |
| 4.3447 |
3.7799 |
| H21 |
3.3327 |
2.1905 |
3.4416 |
2.2181 |
3.9912 |
2.8048 |
3.5020 |
1.1000 |
4.2250 |
2.5012 |
3.5911 |
4.5002 |
2.9238 |
2.3541 |
4.9575 |
4.4091 |
3.7890 |
2.5811 |
3.7890 |
4.3447 |
| 1.7645 |
| H22 |
3.2914 |
2.1884 |
3.9996 |
2.2179 |
3.3340 |
3.5015 |
2.7720 |
1.1003 |
4.1793 |
2.5214 |
4.5002 |
4.9206 |
2.3541 |
2.9584 |
4.4091 |
3.3907 |
4.3447 |
3.7799 |
2.5811 |
3.7799 |
1.7645 |
|
Maximum atom distance is 4.9575Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.654 |
|
C1 |
C4 |
C8 |
109.654 |
|
C1 |
C5 |
C7 |
109.654 |
|
C2 |
C6 |
C3 |
109.654 |
|
C2 |
C7 |
C5 |
109.654 |
|
C2 |
C8 |
C4 |
109.654 |
|
C3 |
C1 |
C4 |
109.255 |
|
C3 |
C1 |
C5 |
109.255 |
|
C4 |
C1 |
C5 |
109.255 |
|
C6 |
C2 |
C7 |
109.255 |
|
C6 |
C2 |
C8 |
109.255 |
|
C7 |
C2 |
C8 |
109.255 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.655 |
|
C1 |
C3 |
H12 |
109.477 |
|
C1 |
C4 |
H13 |
109.655 |
|
C1 |
C4 |
H14 |
109.477 |
|
C1 |
C5 |
H15 |
109.655 |
|
C1 |
C5 |
H17 |
72.822 |
|
C2 |
C6 |
H17 |
109.655 |
|
C2 |
C6 |
H18 |
109.477 |
|
C2 |
C7 |
H19 |
109.655 |
|
C2 |
C7 |
H20 |
109.477 |
|
C2 |
C8 |
H21 |
109.655 |
|
C2 |
C8 |
H22 |
109.477 |
|
C3 |
C1 |
H9 |
109.687 |
|
C3 |
C6 |
H17 |
110.701 |
|
C3 |
C6 |
H18 |
110.672 |
|
C4 |
C1 |
H9 |
109.687 |
|
C4 |
C8 |
H21 |
110.701 |
|
C4 |
C8 |
H22 |
110.672 |
|
C5 |
C1 |
H9 |
109.687 |
|
C5 |
C7 |
H19 |
110.701 |
|
C5 |
C7 |
H20 |
110.672 |
|
C6 |
C2 |
H10 |
109.687 |
|
C6 |
C3 |
H11 |
110.701 |
|
C6 |
C3 |
H12 |
110.672 |
|
C7 |
C2 |
H10 |
109.687 |
|
C7 |
C5 |
H15 |
110.701 |
|
C7 |
C5 |
H16 |
110.672 |
|
C8 |
C2 |
H10 |
109.687 |
|
C8 |
C4 |
H13 |
110.701 |
|
C8 |
C4 |
H14 |
110.672 |
|
H11 |
C3 |
H12 |
106.632 |
|
H13 |
C4 |
H14 |
106.632 |
|
H15 |
C5 |
H16 |
106.632 |
|
H17 |
C6 |
H18 |
106.632 |
|
H19 |
C7 |
H20 |
106.632 |
|
H21 |
C8 |
H22 |
106.632 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.