|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
MP2/6-31+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 |
1.2923 |
|
0.0000 |
1.2923 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2923 |
|
0.0000 |
-1.2923 |
0.0000 |
| C3 |
-0.1264 |
1.4345 |
0.7636 |
|
1.4345 |
0.7636 |
-0.1264 |
| C4 |
1.3055 |
-0.6078 |
0.7636 |
|
-0.6078 |
0.7636 |
1.3055 |
| C5 |
-1.1791 |
-0.8267 |
0.7636 |
|
-0.8267 |
0.7636 |
-1.1791 |
| C6 |
0.1264 |
1.4345 |
-0.7636 |
|
1.4345 |
-0.7636 |
0.1264 |
| C7 |
-1.3055 |
-0.6078 |
-0.7636 |
|
-0.6078 |
-0.7636 |
-1.3055 |
| C8 |
1.1791 |
-0.8267 |
-0.7636 |
|
-0.8267 |
-0.7636 |
1.1791 |
| H9 |
0.0000 |
0.0000 |
2.3858 |
|
0.0000 |
2.3858 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3858 |
|
0.0000 |
-2.3858 |
0.0000 |
| H11 |
0.5830 |
2.0910 |
1.2740 |
|
2.0910 |
1.2740 |
0.5830 |
| H12 |
-1.1271 |
1.8150 |
0.9892 |
|
1.8150 |
0.9892 |
-1.1271 |
| H13 |
1.5194 |
-1.5504 |
1.2740 |
|
-1.5504 |
1.2740 |
1.5194 |
| H14 |
2.1354 |
0.0686 |
0.9892 |
|
0.0686 |
0.9892 |
2.1354 |
| H15 |
-2.1024 |
-0.5406 |
1.2740 |
|
-0.5406 |
1.2740 |
-2.1024 |
| H16 |
-1.0083 |
-1.8836 |
0.9892 |
|
-1.8836 |
0.9892 |
-1.0083 |
| H17 |
-0.5830 |
2.0910 |
-1.2740 |
|
2.0910 |
-1.2740 |
-0.5830 |
| H18 |
1.1271 |
1.8150 |
-0.9892 |
|
1.8150 |
-0.9892 |
1.1271 |
| H19 |
-1.5194 |
-1.5504 |
-1.2740 |
|
-1.5504 |
-1.2740 |
-1.5193 |
| H20 |
-2.1354 |
0.0686 |
-0.9892 |
|
0.0686 |
-0.9892 |
-2.1354 |
| H21 |
2.1024 |
-0.5406 |
-1.2740 |
|
-0.5406 |
-1.2740 |
2.1024 |
| H22 |
1.0083 |
-1.8836 |
-0.9892 |
|
-1.8836 |
-0.9892 |
1.0083 |
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 |
| 2.5846 |
1.5341 |
1.5341 |
1.5341 |
2.5101 |
2.5101 |
2.5101 |
1.0935 |
3.6780 |
2.1708 |
2.1579 |
2.1708 |
2.1579 |
2.1708 |
2.1579 |
3.3612 |
3.1256 |
3.3612 |
3.1256 |
3.3612 |
3.1256 |
| C2 |
2.5846 |
| 2.5101 |
2.5101 |
2.5101 |
1.5341 |
1.5341 |
1.5341 |
3.6780 |
1.0935 |
3.3612 |
3.1256 |
3.3612 |
3.1256 |
3.3612 |
3.1256 |
2.1708 |
2.1579 |
2.1708 |
2.1579 |
2.1708 |
2.1579 |
| C3 |
1.5341 |
2.5101 |
| 2.4943 |
2.4943 |
1.5480 |
2.8096 |
3.0249 |
2.1692 |
3.4630 |
1.0930 |
1.0941 |
3.4465 |
2.6518 |
2.8401 |
3.4407 |
2.1889 |
2.1882 |
3.8732 |
2.9957 |
3.6083 |
3.9204 |
| C4 |
1.5341 |
2.5101 |
2.4943 |
| 2.4943 |
2.8096 |
3.0249 |
1.5480 |
2.1692 |
3.4630 |
2.8401 |
3.4407 |
1.0930 |
1.0941 |
3.4465 |
2.6518 |
3.8732 |
2.9957 |
3.6083 |
3.9204 |
2.1889 |
2.1882 |
| C5 |
1.5341 |
2.5101 |
2.4943 |
2.4943 |
| 3.0249 |
1.5480 |
2.8096 |
2.1692 |
3.4630 |
3.4465 |
2.6518 |
2.8401 |
3.4407 |
1.0930 |
1.0941 |
3.6083 |
3.9204 |
2.1889 |
2.1882 |
3.8732 |
2.9957 |
| C6 |
2.5101 |
1.5341 |
1.5480 |
2.8096 |
3.0249 |
| 2.4943 |
2.4943 |
3.4630 |
2.1692 |
2.1889 |
2.1882 |
3.8732 |
2.9957 |
3.6083 |
3.9204 |
1.0930 |
1.0941 |
3.4465 |
2.6518 |
2.8401 |
3.4407 |
| C7 |
2.5101 |
1.5341 |
2.8096 |
3.0249 |
1.5480 |
2.4943 |
| 2.4943 |
3.4630 |
2.1692 |
3.8732 |
2.9957 |
3.6083 |
3.9204 |
2.1889 |
2.1882 |
2.8401 |
3.4407 |
1.0930 |
1.0941 |
3.4465 |
2.6518 |
| C8 |
2.5101 |
1.5341 |
3.0249 |
1.5480 |
2.8096 |
2.4943 |
2.4943 |
| 3.4630 |
2.1692 |
3.6083 |
3.9204 |
2.1889 |
2.1882 |
3.8732 |
2.9957 |
3.4465 |
2.6518 |
2.8401 |
3.4407 |
1.0930 |
1.0941 |
| H9 |
1.0935 |
3.6780 |
2.1692 |
2.1692 |
2.1692 |
3.4630 |
3.4630 |
3.4630 |
| 4.7715 |
2.4389 |
2.5524 |
2.4389 |
2.5524 |
2.4389 |
2.5524 |
4.2551 |
3.9943 |
4.2551 |
3.9943 |
4.2551 |
3.9943 |
| H10 |
3.6780 |
1.0935 |
3.4630 |
3.4630 |
3.4630 |
2.1692 |
2.1692 |
2.1692 |
4.7715 |
| 4.2551 |
3.9943 |
4.2551 |
3.9943 |
4.2551 |
3.9943 |
2.4389 |
2.5524 |
2.4389 |
2.5524 |
2.4389 |
2.5524 |
| H11 |
2.1708 |
3.3612 |
1.0930 |
2.8401 |
3.4465 |
2.1889 |
3.8732 |
3.6083 |
2.4389 |
4.2551 |
| 1.7555 |
3.7598 |
2.5653 |
3.7598 |
4.2907 |
2.8021 |
2.3439 |
4.9165 |
4.0745 |
3.9656 |
4.5934 |
| H12 |
2.1579 |
3.1256 |
1.0941 |
3.4407 |
2.6518 |
2.1882 |
2.9957 |
3.9204 |
2.5524 |
3.9943 |
1.7555 |
| 4.2907 |
3.7005 |
2.5653 |
3.7005 |
2.3439 |
2.9992 |
4.0745 |
2.8249 |
4.5934 |
4.7067 |
| H13 |
2.1708 |
3.3612 |
3.4465 |
1.0930 |
2.8401 |
3.8732 |
3.6083 |
2.1889 |
2.4389 |
4.2551 |
3.7598 |
4.2907 |
| 1.7555 |
3.7598 |
2.5653 |
4.9165 |
4.0745 |
3.9656 |
4.5934 |
2.8021 |
2.3439 |
| H14 |
2.1579 |
3.1256 |
2.6518 |
1.0941 |
3.4407 |
2.9957 |
3.9204 |
2.1882 |
2.5524 |
3.9943 |
2.5653 |
3.7005 |
1.7555 |
| 4.2907 |
3.7005 |
4.0745 |
2.8249 |
4.5934 |
4.7067 |
2.3439 |
2.9992 |
| H15 |
2.1708 |
3.3612 |
2.8401 |
3.4465 |
1.0930 |
3.6083 |
2.1889 |
3.8732 |
2.4389 |
4.2551 |
3.7598 |
2.5653 |
3.7598 |
4.2907 |
| 1.7555 |
3.9656 |
4.5934 |
2.8021 |
2.3439 |
4.9165 |
4.0745 |
| H16 |
2.1579 |
3.1256 |
3.4407 |
2.6518 |
1.0941 |
3.9204 |
2.1882 |
2.9957 |
2.5524 |
3.9943 |
4.2907 |
3.7005 |
2.5653 |
3.7005 |
1.7555 |
| 4.5934 |
4.7067 |
2.3439 |
2.9992 |
4.0745 |
2.8249 |
| H17 |
3.3612 |
2.1708 |
2.1889 |
3.8732 |
3.6083 |
1.0930 |
2.8401 |
3.4465 |
4.2551 |
2.4389 |
2.8021 |
2.3439 |
4.9165 |
4.0745 |
3.9656 |
4.5934 |
| 1.7555 |
3.7598 |
2.5653 |
3.7598 |
4.2907 |
| H18 |
3.1256 |
2.1579 |
2.1882 |
2.9957 |
3.9204 |
1.0941 |
3.4407 |
2.6518 |
3.9943 |
2.5524 |
2.3439 |
2.9992 |
4.0745 |
2.8249 |
4.5934 |
4.7067 |
1.7555 |
| 4.2907 |
3.7005 |
2.5653 |
3.7005 |
| H19 |
3.3612 |
2.1708 |
3.8732 |
3.6083 |
2.1889 |
3.4465 |
1.0930 |
2.8401 |
4.2551 |
2.4389 |
4.9165 |
4.0745 |
3.9656 |
4.5934 |
2.8021 |
2.3439 |
3.7598 |
4.2907 |
| 1.7555 |
3.7598 |
2.5653 |
| H20 |
3.1256 |
2.1579 |
2.9957 |
3.9204 |
2.1882 |
2.6518 |
1.0941 |
3.4407 |
3.9943 |
2.5524 |
4.0745 |
2.8249 |
4.5934 |
4.7067 |
2.3439 |
2.9992 |
2.5653 |
3.7005 |
1.7555 |
| 4.2907 |
3.7005 |
| H21 |
3.3612 |
2.1708 |
3.6083 |
2.1889 |
3.8732 |
2.8401 |
3.4465 |
1.0930 |
4.2551 |
2.4389 |
3.9656 |
4.5934 |
2.8021 |
2.3439 |
4.9165 |
4.0745 |
3.7598 |
2.5653 |
3.7598 |
4.2907 |
| 1.7555 |
| H22 |
3.1256 |
2.1579 |
3.9204 |
2.1882 |
2.9957 |
3.4407 |
2.6518 |
1.0941 |
3.9943 |
2.5524 |
4.5934 |
4.7067 |
2.3439 |
2.9992 |
4.0745 |
2.8249 |
4.2907 |
3.7005 |
2.5653 |
3.7005 |
1.7555 |
|
Maximum atom distance is 4.9165Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.059 |
|
C1 |
C4 |
C8 |
109.059 |
|
C1 |
C5 |
C7 |
109.059 |
|
C2 |
C6 |
C3 |
109.059 |
|
C2 |
C7 |
C5 |
109.059 |
|
C2 |
C8 |
C4 |
109.059 |
|
C3 |
C1 |
C4 |
108.775 |
|
C3 |
C1 |
C5 |
108.775 |
|
C4 |
C1 |
C5 |
108.775 |
|
C6 |
C2 |
C7 |
108.775 |
|
C6 |
C2 |
C8 |
108.775 |
|
C7 |
C2 |
C8 |
108.775 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
110.320 |
|
C1 |
C3 |
H12 |
109.237 |
|
C1 |
C4 |
H13 |
110.320 |
|
C1 |
C4 |
H14 |
109.237 |
|
C1 |
C5 |
H15 |
110.320 |
|
C1 |
C5 |
H17 |
68.399 |
|
C2 |
C6 |
H17 |
110.320 |
|
C2 |
C6 |
H18 |
109.237 |
|
C2 |
C7 |
H19 |
110.320 |
|
C2 |
C7 |
H20 |
109.237 |
|
C2 |
C8 |
H21 |
110.320 |
|
C2 |
C8 |
H22 |
109.237 |
|
C3 |
C1 |
H9 |
110.159 |
|
C3 |
C6 |
H17 |
110.775 |
|
C3 |
C6 |
H18 |
110.654 |
|
C4 |
C1 |
H9 |
110.159 |
|
C4 |
C8 |
H21 |
110.775 |
|
C4 |
C8 |
H22 |
110.654 |
|
C5 |
C1 |
H9 |
110.159 |
|
C5 |
C7 |
H19 |
110.775 |
|
C5 |
C7 |
H20 |
110.654 |
|
C6 |
C2 |
H10 |
110.159 |
|
C6 |
C3 |
H11 |
110.775 |
|
C6 |
C3 |
H12 |
110.654 |
|
C7 |
C2 |
H10 |
110.159 |
|
C7 |
C5 |
H15 |
110.775 |
|
C7 |
C5 |
H16 |
110.654 |
|
C8 |
C2 |
H10 |
110.159 |
|
C8 |
C4 |
H13 |
110.775 |
|
C8 |
C4 |
H14 |
110.654 |
|
H11 |
C3 |
H12 |
106.770 |
|
H13 |
C4 |
H14 |
106.770 |
|
H15 |
C5 |
H16 |
106.770 |
|
H17 |
C6 |
H18 |
106.770 |
|
H19 |
C7 |
H20 |
106.770 |
|
H21 |
C8 |
H22 |
106.770 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.