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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
MP2=FULL/3-21G*
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3082 |
|
1.3082 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3082 |
|
-1.3082 |
0.0000 |
0.0000 |
| C3 |
-0.1173 |
1.4534 |
0.7763 |
|
0.7763 |
1.2484 |
0.7535 |
| C4 |
1.3174 |
-0.6251 |
0.7763 |
|
0.7763 |
-1.2767 |
0.7044 |
| C5 |
-1.2001 |
-0.8283 |
0.7763 |
|
0.7763 |
0.0283 |
-1.4579 |
| C6 |
0.1173 |
1.4534 |
-0.7763 |
|
-0.7763 |
1.1114 |
0.9439 |
| C7 |
-1.3174 |
-0.6251 |
-0.7763 |
|
-0.7763 |
0.2617 |
-1.4345 |
| C8 |
1.2001 |
-0.8283 |
-0.7763 |
|
-0.7763 |
-1.3732 |
0.4906 |
| H9 |
0.0000 |
0.0000 |
2.4055 |
|
2.4055 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.4055 |
|
-2.4055 |
0.0000 |
0.0000 |
| H11 |
0.6200 |
2.0945 |
1.2750 |
|
1.2750 |
1.3383 |
1.7264 |
| H12 |
-1.1155 |
1.8440 |
1.0132 |
|
1.0132 |
2.1483 |
0.1712 |
| H13 |
1.5039 |
-1.5842 |
1.2750 |
|
1.2750 |
-2.1643 |
0.2958 |
| H14 |
2.1547 |
0.0441 |
1.0132 |
|
1.0132 |
-1.2224 |
1.7749 |
| H15 |
-2.1239 |
-0.5103 |
1.2750 |
|
1.2750 |
0.8259 |
-2.0222 |
| H16 |
-1.0392 |
-1.8880 |
1.0132 |
|
1.0132 |
-0.9259 |
-1.9461 |
| H17 |
-0.6200 |
2.0945 |
-1.2750 |
|
-1.2750 |
2.0624 |
0.7197 |
| H18 |
1.1155 |
1.8440 |
-1.0132 |
|
-1.0132 |
0.8456 |
1.9823 |
| H19 |
-1.5039 |
-1.5842 |
-1.2750 |
|
-1.2750 |
-0.4079 |
-2.1460 |
| H20 |
-2.1547 |
0.0441 |
-1.0132 |
|
-1.0132 |
1.2939 |
-1.7235 |
| H21 |
2.1239 |
-0.5103 |
-1.2750 |
|
-1.2750 |
-1.6545 |
1.4263 |
| H22 |
1.0392 |
-1.8880 |
-1.0132 |
|
-1.0132 |
-2.1395 |
-0.2588 |
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 |
| 2.6165 |
1.5521 |
1.5521 |
1.5521 |
2.5439 |
2.5439 |
2.5439 |
1.0972 |
3.7137 |
2.1846 |
2.1752 |
2.1846 |
2.1752 |
2.1846 |
2.1752 |
3.3830 |
3.1676 |
3.3830 |
3.1676 |
3.3830 |
3.1676 |
| C2 |
2.6165 |
| 2.5439 |
2.5439 |
2.5439 |
1.5521 |
1.5521 |
1.5521 |
3.7137 |
1.0972 |
3.3830 |
3.1676 |
3.3830 |
3.1676 |
3.3830 |
3.1676 |
2.1846 |
2.1752 |
2.1846 |
2.1752 |
2.1846 |
2.1752 |
| C3 |
1.5521 |
2.5439 |
| 2.5256 |
2.5256 |
1.5702 |
2.8585 |
3.0581 |
2.1864 |
3.5000 |
1.0970 |
1.0978 |
3.4791 |
2.6841 |
2.8516 |
3.4744 |
2.2072 |
2.2078 |
3.9189 |
3.0560 |
3.6176 |
3.9630 |
| C4 |
1.5521 |
2.5439 |
2.5256 |
| 2.5256 |
2.8585 |
3.0581 |
1.5702 |
2.1864 |
3.5000 |
2.8516 |
3.4744 |
1.0970 |
1.0978 |
3.4791 |
2.6841 |
3.9189 |
3.0560 |
3.6176 |
3.9630 |
2.2072 |
2.2078 |
| C5 |
1.5521 |
2.5439 |
2.5256 |
2.5256 |
| 3.0581 |
1.5702 |
2.8585 |
2.1864 |
3.5000 |
3.4791 |
2.6841 |
2.8516 |
3.4744 |
1.0970 |
1.0978 |
3.6176 |
3.9629 |
2.2072 |
2.2078 |
3.9189 |
3.0560 |
| C6 |
2.5439 |
1.5521 |
1.5702 |
2.8585 |
3.0581 |
| 2.5256 |
2.5256 |
3.5000 |
2.1864 |
2.2072 |
2.2078 |
3.9189 |
3.0560 |
3.6176 |
3.9630 |
1.0970 |
1.0978 |
3.4791 |
2.6841 |
2.8516 |
3.4744 |
| C7 |
2.5439 |
1.5521 |
2.8585 |
3.0581 |
1.5702 |
2.5256 |
| 2.5256 |
3.5000 |
2.1864 |
3.9189 |
3.0560 |
3.6176 |
3.9630 |
2.2072 |
2.2078 |
2.8516 |
3.4744 |
1.0970 |
1.0978 |
3.4791 |
2.6841 |
| C8 |
2.5439 |
1.5521 |
3.0581 |
1.5702 |
2.8585 |
2.5256 |
2.5256 |
| 3.5000 |
2.1864 |
3.6176 |
3.9629 |
2.2072 |
2.2078 |
3.9189 |
3.0560 |
3.4791 |
2.6841 |
2.8516 |
3.4744 |
1.0970 |
1.0978 |
| H9 |
1.0972 |
3.7137 |
2.1864 |
2.1864 |
2.1864 |
3.5000 |
3.5000 |
3.5000 |
| 4.8109 |
2.4596 |
2.5657 |
2.4596 |
2.5657 |
2.4596 |
2.5658 |
4.2799 |
4.0412 |
4.2799 |
4.0412 |
4.2799 |
4.0412 |
| H10 |
3.7137 |
1.0972 |
3.5000 |
3.5000 |
3.5000 |
2.1864 |
2.1864 |
2.1864 |
4.8109 |
| 4.2799 |
4.0412 |
4.2799 |
4.0412 |
4.2799 |
4.0412 |
2.4596 |
2.5657 |
2.4596 |
2.5657 |
2.4596 |
2.5658 |
| H11 |
2.1846 |
3.3830 |
1.0970 |
2.8516 |
3.4791 |
2.2072 |
3.9189 |
3.6176 |
2.4596 |
4.2799 |
| 1.7730 |
3.7835 |
2.5745 |
3.7835 |
4.3223 |
2.8356 |
2.3546 |
4.9545 |
4.1400 |
3.9433 |
4.6122 |
| H12 |
2.1752 |
3.1676 |
1.0978 |
3.4744 |
2.6841 |
2.2078 |
3.0560 |
3.9629 |
2.5657 |
4.0412 |
1.7730 |
| 4.3223 |
3.7328 |
2.5745 |
3.7328 |
2.3546 |
3.0139 |
4.1400 |
2.9027 |
4.6122 |
4.7620 |
| H13 |
2.1846 |
3.3830 |
3.4791 |
1.0970 |
2.8516 |
3.9189 |
3.6176 |
2.2072 |
2.4596 |
4.2799 |
3.7835 |
4.3223 |
| 1.7730 |
3.7835 |
2.5745 |
4.9545 |
4.1400 |
3.9433 |
4.6122 |
2.8356 |
2.3546 |
| H14 |
2.1752 |
3.1676 |
2.6841 |
1.0978 |
3.4744 |
3.0560 |
3.9630 |
2.2078 |
2.5657 |
4.0412 |
2.5745 |
3.7328 |
1.7730 |
| 4.3223 |
3.7328 |
4.1400 |
2.9027 |
4.6122 |
4.7620 |
2.3546 |
3.0139 |
| H15 |
2.1846 |
3.3830 |
2.8516 |
3.4791 |
1.0970 |
3.6176 |
2.2072 |
3.9189 |
2.4596 |
4.2799 |
3.7835 |
2.5745 |
3.7835 |
4.3223 |
| 1.7730 |
3.9433 |
4.6122 |
2.8356 |
2.3546 |
4.9545 |
4.1400 |
| H16 |
2.1752 |
3.1676 |
3.4744 |
2.6841 |
1.0978 |
3.9630 |
2.2078 |
3.0560 |
2.5658 |
4.0412 |
4.3223 |
3.7328 |
2.5745 |
3.7328 |
1.7730 |
| 4.6122 |
4.7620 |
2.3546 |
3.0139 |
4.1400 |
2.9027 |
| H17 |
3.3830 |
2.1846 |
2.2072 |
3.9189 |
3.6176 |
1.0970 |
2.8516 |
3.4791 |
4.2799 |
2.4596 |
2.8356 |
2.3546 |
4.9545 |
4.1400 |
3.9433 |
4.6122 |
| 1.7730 |
3.7835 |
2.5745 |
3.7835 |
4.3223 |
| H18 |
3.1676 |
2.1752 |
2.2078 |
3.0560 |
3.9629 |
1.0978 |
3.4744 |
2.6841 |
4.0412 |
2.5657 |
2.3546 |
3.0139 |
4.1400 |
2.9027 |
4.6122 |
4.7620 |
1.7730 |
| 4.3223 |
3.7328 |
2.5745 |
3.7328 |
| H19 |
3.3830 |
2.1846 |
3.9189 |
3.6176 |
2.2072 |
3.4791 |
1.0970 |
2.8516 |
4.2799 |
2.4596 |
4.9545 |
4.1400 |
3.9433 |
4.6122 |
2.8356 |
2.3546 |
3.7835 |
4.3223 |
| 1.7730 |
3.7835 |
2.5745 |
| H20 |
3.1676 |
2.1752 |
3.0560 |
3.9630 |
2.2078 |
2.6841 |
1.0978 |
3.4744 |
4.0412 |
2.5657 |
4.1400 |
2.9027 |
4.6122 |
4.7620 |
2.3546 |
3.0139 |
2.5745 |
3.7328 |
1.7730 |
| 4.3223 |
3.7328 |
| H21 |
3.3830 |
2.1846 |
3.6176 |
2.2072 |
3.9189 |
2.8516 |
3.4791 |
1.0970 |
4.2799 |
2.4596 |
3.9433 |
4.6122 |
2.8356 |
2.3546 |
4.9545 |
4.1400 |
3.7835 |
2.5745 |
3.7835 |
4.3223 |
| 1.7730 |
| H22 |
3.1676 |
2.1752 |
3.9630 |
2.2078 |
3.0560 |
3.4744 |
2.6841 |
1.0978 |
4.0412 |
2.5658 |
4.6122 |
4.7620 |
2.3546 |
3.0139 |
4.1400 |
2.9027 |
4.3223 |
3.7328 |
2.5745 |
3.7328 |
1.7730 |
|
Maximum atom distance is 4.9545Å
between atoms H15 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.122 |
|
C1 |
C4 |
C8 |
109.122 |
|
C1 |
C5 |
C7 |
109.122 |
|
C2 |
C6 |
C3 |
109.122 |
|
C2 |
C7 |
C5 |
109.122 |
|
C2 |
C8 |
C4 |
109.122 |
|
C3 |
C1 |
C4 |
108.894 |
|
C3 |
C1 |
C5 |
108.894 |
|
C4 |
C1 |
C5 |
108.894 |
|
C6 |
C2 |
C7 |
108.894 |
|
C6 |
C2 |
C8 |
108.894 |
|
C7 |
C2 |
C8 |
108.894 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.917 |
|
C1 |
C3 |
H12 |
109.142 |
|
C1 |
C4 |
H13 |
109.917 |
|
C1 |
C4 |
H14 |
109.142 |
|
C1 |
C5 |
H15 |
109.917 |
|
C1 |
C5 |
H17 |
68.852 |
|
C2 |
C6 |
H17 |
109.917 |
|
C2 |
C6 |
H18 |
109.142 |
|
C2 |
C7 |
H19 |
109.917 |
|
C2 |
C7 |
H20 |
109.142 |
|
C2 |
C8 |
H21 |
109.917 |
|
C2 |
C8 |
H22 |
109.142 |
|
C3 |
C1 |
H9 |
110.042 |
|
C3 |
C6 |
H17 |
110.433 |
|
C3 |
C6 |
H18 |
110.440 |
|
C4 |
C1 |
H9 |
110.042 |
|
C4 |
C8 |
H21 |
110.433 |
|
C4 |
C8 |
H22 |
110.440 |
|
C5 |
C1 |
H9 |
110.042 |
|
C5 |
C7 |
H19 |
110.433 |
|
C5 |
C7 |
H20 |
110.440 |
|
C6 |
C2 |
H10 |
110.042 |
|
C6 |
C3 |
H11 |
110.433 |
|
C6 |
C3 |
H12 |
110.440 |
|
C7 |
C2 |
H10 |
110.042 |
|
C7 |
C5 |
H15 |
110.433 |
|
C7 |
C5 |
H16 |
110.440 |
|
C8 |
C2 |
H10 |
110.042 |
|
C8 |
C4 |
H13 |
110.433 |
|
C8 |
C4 |
H14 |
110.440 |
|
H11 |
C3 |
H12 |
107.767 |
|
H13 |
C4 |
H14 |
107.767 |
|
H15 |
C5 |
H16 |
107.767 |
|
H17 |
C6 |
H18 |
107.767 |
|
H19 |
C7 |
H20 |
107.767 |
|
H21 |
C8 |
H22 |
107.767 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.