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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
B3LYPultrafine/TZVP
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2966 |
|
1.2966 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2966 |
|
-1.2966 |
0.0000 |
0.0000 |
| C3 |
-0.0146 |
1.4484 |
0.7778 |
|
0.7778 |
1.4484 |
-0.0146 |
| C4 |
1.2617 |
-0.7116 |
0.7778 |
|
0.7778 |
-0.7116 |
1.2617 |
| C5 |
-1.2471 |
-0.7368 |
0.7778 |
|
0.7778 |
-0.7368 |
-1.2471 |
| C6 |
0.0146 |
1.4484 |
-0.7778 |
|
-0.7778 |
1.4484 |
0.0146 |
| C7 |
-1.2617 |
-0.7116 |
-0.7778 |
|
-0.7778 |
-0.7116 |
-1.2617 |
| C8 |
1.2471 |
-0.7368 |
-0.7778 |
|
-0.7778 |
-0.7368 |
1.2471 |
| H9 |
0.0000 |
0.0000 |
2.3899 |
|
2.3899 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3899 |
|
-2.3899 |
0.0000 |
0.0000 |
| H11 |
0.8441 |
1.9922 |
1.1804 |
|
1.1804 |
1.9922 |
0.8441 |
| H12 |
-0.9071 |
1.9605 |
1.1475 |
|
1.1475 |
1.9605 |
-0.9071 |
| H13 |
1.3033 |
-1.7271 |
1.1804 |
|
1.1804 |
-1.7271 |
1.3033 |
| H14 |
2.1514 |
-0.1947 |
1.1475 |
|
1.1475 |
-0.1947 |
2.1514 |
| H15 |
-2.1474 |
-0.2651 |
1.1804 |
|
1.1804 |
-0.2651 |
-2.1474 |
| H16 |
-1.2443 |
-1.7658 |
1.1475 |
|
1.1475 |
-1.7658 |
-1.2443 |
| H17 |
-0.8441 |
1.9922 |
-1.1804 |
|
-1.1804 |
1.9922 |
-0.8441 |
| H18 |
0.9071 |
1.9605 |
-1.1475 |
|
-1.1475 |
1.9605 |
0.9071 |
| H19 |
-1.3033 |
-1.7271 |
-1.1804 |
|
-1.1804 |
-1.7271 |
-1.3033 |
| H20 |
-2.1514 |
-0.1947 |
-1.1475 |
|
-1.1475 |
-0.1947 |
-2.1514 |
| H21 |
2.1474 |
-0.2651 |
-1.1804 |
|
-1.1804 |
-0.2651 |
2.1474 |
| H22 |
1.2443 |
-1.7658 |
-1.1475 |
|
-1.1475 |
-1.7658 |
1.2443 |
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 |
| 2.5932 |
1.5386 |
1.5386 |
1.5386 |
2.5301 |
2.5301 |
2.5301 |
1.0933 |
3.6866 |
2.1668 |
2.1653 |
2.1668 |
2.1653 |
2.1668 |
2.1653 |
3.2889 |
3.2619 |
3.2889 |
3.2619 |
3.2889 |
3.2619 |
| C2 |
2.5932 |
| 2.5301 |
2.5301 |
2.5301 |
1.5386 |
1.5386 |
1.5386 |
3.6866 |
1.0933 |
3.2889 |
3.2619 |
3.2889 |
3.2619 |
3.2889 |
3.2619 |
2.1668 |
2.1653 |
2.1668 |
2.1653 |
2.1668 |
2.1653 |
| C3 |
1.5386 |
2.5301 |
| 2.5089 |
2.5089 |
1.5558 |
2.9395 |
2.9643 |
2.1673 |
3.4832 |
1.0932 |
1.0934 |
3.4616 |
2.7437 |
2.7653 |
3.4612 |
2.1950 |
2.1951 |
3.9471 |
3.3125 |
3.3830 |
3.9526 |
| C4 |
1.5386 |
2.5301 |
2.5089 |
| 2.5089 |
2.9395 |
2.9643 |
1.5558 |
2.1673 |
3.4832 |
2.7653 |
3.4612 |
1.0932 |
1.0934 |
3.4616 |
2.7437 |
3.9471 |
3.3125 |
3.3830 |
3.9526 |
2.1950 |
2.1951 |
| C5 |
1.5386 |
2.5301 |
2.5089 |
2.5089 |
| 2.9643 |
1.5558 |
2.9395 |
2.1673 |
3.4832 |
3.4616 |
2.7437 |
2.7653 |
3.4612 |
1.0932 |
1.0934 |
3.3830 |
3.9526 |
2.1950 |
2.1951 |
3.9471 |
3.3125 |
| C6 |
2.5301 |
1.5386 |
1.5558 |
2.9395 |
2.9643 |
| 2.5089 |
2.5089 |
3.4832 |
2.1673 |
2.1950 |
2.1951 |
3.9471 |
3.3125 |
3.3830 |
3.9526 |
1.0932 |
1.0934 |
3.4616 |
2.7437 |
2.7653 |
3.4612 |
| C7 |
2.5301 |
1.5386 |
2.9395 |
2.9643 |
1.5558 |
2.5089 |
| 2.5089 |
3.4832 |
2.1673 |
3.9471 |
3.3125 |
3.3830 |
3.9526 |
2.1950 |
2.1951 |
2.7653 |
3.4612 |
1.0932 |
1.0934 |
3.4616 |
2.7437 |
| C8 |
2.5301 |
1.5386 |
2.9643 |
1.5558 |
2.9395 |
2.5089 |
2.5089 |
| 3.4832 |
2.1673 |
3.3830 |
3.9526 |
2.1950 |
2.1951 |
3.9471 |
3.3125 |
3.4616 |
2.7437 |
2.7653 |
3.4612 |
1.0932 |
1.0934 |
| H9 |
1.0933 |
3.6866 |
2.1673 |
2.1673 |
2.1673 |
3.4832 |
3.4832 |
3.4832 |
| 4.7799 |
2.4788 |
2.4920 |
2.4788 |
2.4920 |
2.4788 |
2.4920 |
4.1748 |
4.1449 |
4.1748 |
4.1449 |
4.1748 |
4.1449 |
| H10 |
3.6866 |
1.0933 |
3.4832 |
3.4832 |
3.4832 |
2.1673 |
2.1673 |
2.1673 |
4.7799 |
| 4.1748 |
4.1449 |
4.1748 |
4.1449 |
4.1748 |
4.1449 |
2.4788 |
2.4920 |
2.4788 |
2.4920 |
2.4788 |
2.4920 |
| H11 |
2.1668 |
3.2889 |
1.0932 |
2.7653 |
3.4616 |
2.1950 |
3.9471 |
3.3830 |
2.4788 |
4.1748 |
| 1.7518 |
3.7476 |
2.5481 |
3.7476 |
4.2995 |
2.9023 |
2.3290 |
4.9008 |
4.3789 |
3.5167 |
4.4387 |
| H12 |
2.1653 |
3.2619 |
1.0934 |
3.4612 |
2.7437 |
2.1951 |
3.3125 |
3.9526 |
2.4920 |
4.1449 |
1.7518 |
| 4.2995 |
3.7415 |
2.5481 |
3.7415 |
2.3290 |
2.9255 |
4.3789 |
3.3853 |
4.4387 |
4.8766 |
| H13 |
2.1668 |
3.2889 |
3.4616 |
1.0932 |
2.7653 |
3.9471 |
3.3830 |
2.1950 |
2.4788 |
4.1748 |
3.7476 |
4.2995 |
| 1.7518 |
3.7476 |
2.5481 |
4.9008 |
4.3789 |
3.5167 |
4.4387 |
2.9023 |
2.3290 |
| H14 |
2.1653 |
3.2619 |
2.7437 |
1.0934 |
3.4612 |
3.3125 |
3.9526 |
2.1951 |
2.4920 |
4.1449 |
2.5481 |
3.7415 |
1.7518 |
| 4.2995 |
3.7415 |
4.3789 |
3.3853 |
4.4387 |
4.8766 |
2.3290 |
2.9255 |
| H15 |
2.1668 |
3.2889 |
2.7653 |
3.4616 |
1.0932 |
3.3830 |
2.1950 |
3.9471 |
2.4788 |
4.1748 |
3.7476 |
2.5481 |
3.7476 |
4.2995 |
| 1.7518 |
3.5167 |
4.4387 |
2.9023 |
2.3290 |
4.9008 |
4.3789 |
| H16 |
2.1653 |
3.2619 |
3.4612 |
2.7437 |
1.0934 |
3.9526 |
2.1951 |
3.3125 |
2.4920 |
4.1449 |
4.2995 |
3.7415 |
2.5481 |
3.7415 |
1.7518 |
| 4.4387 |
4.8766 |
2.3290 |
2.9255 |
4.3789 |
3.3853 |
| H17 |
3.2889 |
2.1668 |
2.1950 |
3.9471 |
3.3830 |
1.0932 |
2.7653 |
3.4616 |
4.1748 |
2.4788 |
2.9023 |
2.3290 |
4.9008 |
4.3789 |
3.5167 |
4.4387 |
| 1.7518 |
3.7476 |
2.5481 |
3.7476 |
4.2995 |
| H18 |
3.2619 |
2.1653 |
2.1951 |
3.3125 |
3.9526 |
1.0934 |
3.4612 |
2.7437 |
4.1449 |
2.4920 |
2.3290 |
2.9255 |
4.3789 |
3.3853 |
4.4387 |
4.8766 |
1.7518 |
| 4.2995 |
3.7415 |
2.5481 |
3.7415 |
| H19 |
3.2889 |
2.1668 |
3.9471 |
3.3830 |
2.1950 |
3.4616 |
1.0932 |
2.7653 |
4.1748 |
2.4788 |
4.9008 |
4.3789 |
3.5167 |
4.4387 |
2.9023 |
2.3290 |
3.7476 |
4.2995 |
| 1.7518 |
3.7476 |
2.5481 |
| H20 |
3.2619 |
2.1653 |
3.3125 |
3.9526 |
2.1951 |
2.7437 |
1.0934 |
3.4612 |
4.1449 |
2.4920 |
4.3789 |
3.3853 |
4.4387 |
4.8766 |
2.3290 |
2.9255 |
2.5481 |
3.7415 |
1.7518 |
| 4.2995 |
3.7415 |
| H21 |
3.2889 |
2.1668 |
3.3830 |
2.1950 |
3.9471 |
2.7653 |
3.4616 |
1.0932 |
4.1748 |
2.4788 |
3.5167 |
4.4387 |
2.9023 |
2.3290 |
4.9008 |
4.3789 |
3.7476 |
2.5481 |
3.7476 |
4.2995 |
| 1.7518 |
| H22 |
3.2619 |
2.1653 |
3.9526 |
2.1951 |
3.3125 |
3.4612 |
2.7437 |
1.0934 |
4.1449 |
2.4920 |
4.4387 |
4.8766 |
2.3290 |
2.9255 |
4.3789 |
3.3853 |
4.2995 |
3.7415 |
2.5481 |
3.7415 |
1.7518 |
|
Maximum atom distance is 4.9008Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.693 |
|
C1 |
C4 |
C8 |
109.693 |
|
C1 |
C5 |
C7 |
109.693 |
|
C2 |
C6 |
C3 |
109.693 |
|
C2 |
C7 |
C5 |
109.693 |
|
C2 |
C8 |
C4 |
109.693 |
|
C3 |
C1 |
C4 |
109.234 |
|
C3 |
C1 |
C5 |
109.234 |
|
C4 |
C1 |
C5 |
109.234 |
|
C6 |
C2 |
C7 |
109.234 |
|
C6 |
C2 |
C8 |
109.234 |
|
C7 |
C2 |
C8 |
109.234 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.673 |
|
C1 |
C3 |
H12 |
109.547 |
|
C1 |
C4 |
H13 |
109.673 |
|
C1 |
C4 |
H14 |
109.547 |
|
C1 |
C5 |
H15 |
109.673 |
|
C1 |
C5 |
H17 |
73.280 |
|
C2 |
C6 |
H17 |
109.673 |
|
C2 |
C6 |
H18 |
109.547 |
|
C2 |
C7 |
H19 |
109.673 |
|
C2 |
C7 |
H20 |
109.547 |
|
C2 |
C8 |
H21 |
109.673 |
|
C2 |
C8 |
H22 |
109.547 |
|
C3 |
C1 |
H9 |
109.707 |
|
C3 |
C6 |
H17 |
110.701 |
|
C3 |
C6 |
H18 |
110.694 |
|
C4 |
C1 |
H9 |
109.707 |
|
C4 |
C8 |
H21 |
110.701 |
|
C4 |
C8 |
H22 |
110.694 |
|
C5 |
C1 |
H9 |
109.707 |
|
C5 |
C7 |
H19 |
110.701 |
|
C5 |
C7 |
H20 |
110.694 |
|
C6 |
C2 |
H10 |
109.707 |
|
C6 |
C3 |
H11 |
110.701 |
|
C6 |
C3 |
H12 |
110.694 |
|
C7 |
C2 |
H10 |
109.707 |
|
C7 |
C5 |
H15 |
110.701 |
|
C7 |
C5 |
H16 |
110.694 |
|
C8 |
C2 |
H10 |
109.707 |
|
C8 |
C4 |
H13 |
110.701 |
|
C8 |
C4 |
H14 |
110.694 |
|
H11 |
C3 |
H12 |
106.478 |
|
H13 |
C4 |
H14 |
106.478 |
|
H15 |
C5 |
H16 |
106.478 |
|
H17 |
C6 |
H18 |
106.478 |
|
H19 |
C7 |
H20 |
106.478 |
|
H21 |
C8 |
H22 |
106.478 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.