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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
B2PLYP=FULL/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 |
1.2955 |
|
1.2955 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2955 |
|
-1.2955 |
0.0000 |
0.0000 |
| C3 |
-0.0544 |
1.4451 |
0.7748 |
|
0.7748 |
-0.6403 |
1.2966 |
| C4 |
1.2787 |
-0.6754 |
0.7748 |
|
0.7748 |
1.4431 |
-0.0938 |
| C5 |
-1.2243 |
-0.7697 |
0.7748 |
|
0.7748 |
-0.8028 |
-1.2028 |
| C6 |
0.0544 |
1.4451 |
-0.7748 |
|
-0.7748 |
-0.5410 |
1.3411 |
| C7 |
-1.2787 |
-0.6754 |
-0.7748 |
|
-0.7748 |
-0.8909 |
-1.1391 |
| C8 |
1.2243 |
-0.7697 |
-0.7748 |
|
-0.7748 |
1.4319 |
-0.2020 |
| H9 |
0.0000 |
0.0000 |
2.3894 |
|
2.3894 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3894 |
|
-2.3894 |
0.0000 |
0.0000 |
| H11 |
0.7546 |
2.0307 |
1.2197 |
|
1.2197 |
-0.1413 |
2.1617 |
| H12 |
-0.9902 |
1.9112 |
1.0966 |
|
1.0966 |
-1.6848 |
1.3395 |
| H13 |
1.3813 |
-1.6689 |
1.2197 |
|
1.2197 |
1.9428 |
-0.9585 |
| H14 |
2.1502 |
-0.0981 |
1.0966 |
|
1.0966 |
2.0025 |
0.7893 |
| H15 |
-2.1359 |
-0.3618 |
1.2197 |
|
1.2197 |
-1.8015 |
-1.2033 |
| H16 |
-1.1601 |
-1.8131 |
1.0966 |
|
1.0966 |
-0.3177 |
-2.1289 |
| H17 |
-0.7546 |
2.0307 |
-1.2197 |
|
-1.2197 |
-1.5187 |
1.5449 |
| H18 |
0.9902 |
1.9112 |
-1.0966 |
|
-1.0966 |
0.1225 |
2.1490 |
| H19 |
-1.3813 |
-1.6689 |
-1.2197 |
|
-1.2197 |
-0.5786 |
-2.0877 |
| H20 |
-2.1502 |
-0.0981 |
-1.0966 |
|
-1.0966 |
-1.9223 |
-0.9684 |
| H21 |
2.1359 |
-0.3618 |
-1.2197 |
|
-1.2197 |
2.0973 |
0.5428 |
| H22 |
1.1601 |
-1.8131 |
-1.0966 |
|
-1.0966 |
1.7998 |
-1.1806 |
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 |
| 2.5909 |
1.5370 |
1.5370 |
1.5370 |
2.5253 |
2.5253 |
2.5253 |
1.0940 |
3.6849 |
2.1677 |
2.1616 |
2.1677 |
2.1616 |
2.1677 |
2.1616 |
3.3195 |
3.2179 |
3.3195 |
3.2179 |
3.3195 |
3.2179 |
| C2 |
2.5909 |
| 2.5253 |
2.5253 |
2.5253 |
1.5370 |
1.5370 |
1.5370 |
3.6849 |
1.0940 |
3.3195 |
3.2179 |
3.3195 |
3.2179 |
3.3195 |
3.2179 |
2.1677 |
2.1616 |
2.1677 |
2.1616 |
2.1677 |
2.1616 |
| C3 |
1.5370 |
2.5253 |
| 2.5047 |
2.5047 |
1.5533 |
2.8977 |
2.9902 |
2.1676 |
3.4790 |
1.0933 |
1.0938 |
3.4577 |
2.7102 |
2.7921 |
3.4557 |
2.1934 |
2.1933 |
3.9287 |
3.2056 |
3.4699 |
3.9488 |
| C4 |
1.5370 |
2.5253 |
2.5047 |
| 2.5047 |
2.8977 |
2.9902 |
1.5533 |
2.1676 |
3.4790 |
2.7921 |
3.4557 |
1.0933 |
1.0938 |
3.4577 |
2.7102 |
3.9287 |
3.2056 |
3.4699 |
3.9488 |
2.1934 |
2.1933 |
| C5 |
1.5370 |
2.5253 |
2.5047 |
2.5047 |
| 2.9902 |
1.5533 |
2.8977 |
2.1676 |
3.4790 |
3.4577 |
2.7102 |
2.7921 |
3.4557 |
1.0933 |
1.0938 |
3.4699 |
3.9488 |
2.1934 |
2.1933 |
3.9287 |
3.2056 |
| C6 |
2.5253 |
1.5370 |
1.5533 |
2.8977 |
2.9902 |
| 2.5047 |
2.5047 |
3.4790 |
2.1676 |
2.1934 |
2.1933 |
3.9287 |
3.2056 |
3.4699 |
3.9488 |
1.0933 |
1.0938 |
3.4577 |
2.7102 |
2.7921 |
3.4557 |
| C7 |
2.5253 |
1.5370 |
2.8977 |
2.9902 |
1.5533 |
2.5047 |
| 2.5047 |
3.4790 |
2.1676 |
3.9287 |
3.2056 |
3.4699 |
3.9488 |
2.1934 |
2.1933 |
2.7921 |
3.4557 |
1.0933 |
1.0938 |
3.4577 |
2.7102 |
| C8 |
2.5253 |
1.5370 |
2.9902 |
1.5533 |
2.8977 |
2.5047 |
2.5047 |
| 3.4790 |
2.1676 |
3.4699 |
3.9488 |
2.1934 |
2.1933 |
3.9287 |
3.2056 |
3.4577 |
2.7102 |
2.7921 |
3.4557 |
1.0933 |
1.0938 |
| H9 |
1.0940 |
3.6849 |
2.1676 |
2.1676 |
2.1676 |
3.4790 |
3.4790 |
3.4790 |
| 4.7789 |
2.4620 |
2.5109 |
2.4620 |
2.5109 |
2.4620 |
2.5109 |
4.2094 |
4.0970 |
4.2094 |
4.0970 |
4.2094 |
4.0970 |
| H10 |
3.6849 |
1.0940 |
3.4790 |
3.4790 |
3.4790 |
2.1676 |
2.1676 |
2.1676 |
4.7789 |
| 4.2094 |
4.0970 |
4.2094 |
4.0970 |
4.2094 |
4.0970 |
2.4620 |
2.5109 |
2.4620 |
2.5109 |
2.4620 |
2.5109 |
| H11 |
2.1677 |
3.3195 |
1.0933 |
2.7921 |
3.4577 |
2.1934 |
3.9287 |
3.4699 |
2.4620 |
4.2094 |
| 1.7532 |
3.7523 |
2.5485 |
3.7523 |
4.2960 |
2.8684 |
2.3313 |
4.9193 |
4.2819 |
3.6855 |
4.5060 |
| H12 |
2.1616 |
3.2179 |
1.0938 |
3.4557 |
2.7102 |
2.1933 |
3.2056 |
3.9488 |
2.5109 |
4.0970 |
1.7532 |
| 4.2960 |
3.7282 |
2.5485 |
3.7282 |
2.3313 |
2.9550 |
4.2819 |
3.1927 |
4.5060 |
4.8274 |
| H13 |
2.1677 |
3.3195 |
3.4577 |
1.0933 |
2.7921 |
3.9287 |
3.4699 |
2.1934 |
2.4620 |
4.2094 |
3.7523 |
4.2960 |
| 1.7532 |
3.7523 |
2.5485 |
4.9193 |
4.2819 |
3.6855 |
4.5060 |
2.8684 |
2.3313 |
| H14 |
2.1616 |
3.2179 |
2.7102 |
1.0938 |
3.4557 |
3.2056 |
3.9488 |
2.1933 |
2.5109 |
4.0970 |
2.5485 |
3.7282 |
1.7532 |
| 4.2960 |
3.7282 |
4.2819 |
3.1927 |
4.5060 |
4.8274 |
2.3313 |
2.9550 |
| H15 |
2.1677 |
3.3195 |
2.7921 |
3.4577 |
1.0933 |
3.4699 |
2.1934 |
3.9287 |
2.4620 |
4.2094 |
3.7523 |
2.5485 |
3.7523 |
4.2960 |
| 1.7532 |
3.6855 |
4.5060 |
2.8684 |
2.3313 |
4.9193 |
4.2819 |
| H16 |
2.1616 |
3.2179 |
3.4557 |
2.7102 |
1.0938 |
3.9488 |
2.1933 |
3.2056 |
2.5109 |
4.0970 |
4.2960 |
3.7282 |
2.5485 |
3.7282 |
1.7532 |
| 4.5060 |
4.8274 |
2.3313 |
2.9550 |
4.2819 |
3.1927 |
| H17 |
3.3195 |
2.1677 |
2.1934 |
3.9287 |
3.4699 |
1.0933 |
2.7921 |
3.4577 |
4.2094 |
2.4620 |
2.8684 |
2.3313 |
4.9193 |
4.2819 |
3.6855 |
4.5060 |
| 1.7532 |
3.7523 |
2.5485 |
3.7523 |
4.2960 |
| H18 |
3.2179 |
2.1616 |
2.1933 |
3.2056 |
3.9488 |
1.0938 |
3.4557 |
2.7102 |
4.0970 |
2.5109 |
2.3313 |
2.9550 |
4.2819 |
3.1927 |
4.5060 |
4.8274 |
1.7532 |
| 4.2960 |
3.7282 |
2.5485 |
3.7282 |
| H19 |
3.3195 |
2.1677 |
3.9287 |
3.4699 |
2.1934 |
3.4577 |
1.0933 |
2.7921 |
4.2094 |
2.4620 |
4.9193 |
4.2819 |
3.6855 |
4.5060 |
2.8684 |
2.3313 |
3.7523 |
4.2960 |
| 1.7532 |
3.7523 |
2.5485 |
| H20 |
3.2179 |
2.1616 |
3.2056 |
3.9488 |
2.1933 |
2.7102 |
1.0938 |
3.4557 |
4.0970 |
2.5109 |
4.2819 |
3.1927 |
4.5060 |
4.8274 |
2.3313 |
2.9550 |
2.5485 |
3.7282 |
1.7532 |
| 4.2960 |
3.7282 |
| H21 |
3.3195 |
2.1677 |
3.4699 |
2.1934 |
3.9287 |
2.7921 |
3.4577 |
1.0933 |
4.2094 |
2.4620 |
3.6855 |
4.5060 |
2.8684 |
2.3313 |
4.9193 |
4.2819 |
3.7523 |
2.5485 |
3.7523 |
4.2960 |
| 1.7532 |
| H22 |
3.2179 |
2.1616 |
3.9488 |
2.1933 |
3.2056 |
3.4557 |
2.7102 |
1.0938 |
4.0970 |
2.5109 |
4.5060 |
4.8274 |
2.3313 |
2.9550 |
4.2819 |
3.1927 |
4.2960 |
3.7282 |
2.5485 |
3.7282 |
1.7532 |
|
Maximum atom distance is 4.9193Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.601 |
|
C1 |
C4 |
C8 |
109.601 |
|
C1 |
C5 |
C7 |
109.601 |
|
C2 |
C6 |
C3 |
109.601 |
|
C2 |
C7 |
C5 |
109.601 |
|
C2 |
C8 |
C4 |
109.601 |
|
C3 |
C1 |
C4 |
109.138 |
|
C3 |
C1 |
C5 |
109.138 |
|
C4 |
C1 |
C5 |
109.138 |
|
C6 |
C2 |
C7 |
109.138 |
|
C6 |
C2 |
C8 |
109.138 |
|
C7 |
C2 |
C8 |
109.138 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.849 |
|
C1 |
C3 |
H12 |
109.344 |
|
C1 |
C4 |
H13 |
109.849 |
|
C1 |
C4 |
H14 |
109.344 |
|
C1 |
C5 |
H15 |
109.849 |
|
C1 |
C5 |
H17 |
71.505 |
|
C2 |
C6 |
H17 |
109.849 |
|
C2 |
C6 |
H18 |
109.344 |
|
C2 |
C7 |
H19 |
109.849 |
|
C2 |
C7 |
H20 |
109.344 |
|
C2 |
C8 |
H21 |
109.849 |
|
C2 |
C8 |
H22 |
109.344 |
|
C3 |
C1 |
H9 |
109.802 |
|
C3 |
C6 |
H17 |
110.738 |
|
C3 |
C6 |
H18 |
110.699 |
|
C4 |
C1 |
H9 |
109.802 |
|
C4 |
C8 |
H21 |
110.738 |
|
C4 |
C8 |
H22 |
110.699 |
|
C5 |
C1 |
H9 |
109.802 |
|
C5 |
C7 |
H19 |
110.738 |
|
C5 |
C7 |
H20 |
110.699 |
|
C6 |
C2 |
H10 |
109.802 |
|
C6 |
C3 |
H11 |
110.738 |
|
C6 |
C3 |
H12 |
110.699 |
|
C7 |
C2 |
H10 |
109.802 |
|
C7 |
C5 |
H15 |
110.738 |
|
C7 |
C5 |
H16 |
110.699 |
|
C8 |
C2 |
H10 |
109.802 |
|
C8 |
C4 |
H13 |
110.738 |
|
C8 |
C4 |
H14 |
110.699 |
|
H11 |
C3 |
H12 |
106.560 |
|
H13 |
C4 |
H14 |
106.560 |
|
H15 |
C5 |
H16 |
106.560 |
|
H17 |
C6 |
H18 |
106.560 |
|
H19 |
C7 |
H20 |
106.560 |
|
H21 |
C8 |
H22 |
106.560 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.