|
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
MP2/6-311G*
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2907 |
|
1.2907 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2907 |
|
-1.2907 |
0.0000 |
0.0000 |
| C3 |
-0.1062 |
1.4327 |
0.7668 |
|
0.7668 |
-1.0353 |
0.9961 |
| C4 |
1.2938 |
-0.6244 |
0.7668 |
|
0.7668 |
1.3803 |
0.3985 |
| C5 |
-1.1877 |
-0.8083 |
0.7668 |
|
0.7668 |
-0.3450 |
-1.3946 |
| C6 |
0.1062 |
1.4327 |
-0.7668 |
|
-0.7668 |
-0.8772 |
1.1378 |
| C7 |
-1.2938 |
-0.6244 |
-0.7668 |
|
-0.7668 |
-0.5468 |
-1.3285 |
| C8 |
1.1877 |
-0.8083 |
-0.7668 |
|
-0.7668 |
1.4239 |
0.1907 |
| H9 |
0.0000 |
0.0000 |
2.4003 |
|
2.4003 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.4003 |
|
-2.4003 |
0.0000 |
0.0000 |
| H11 |
0.7347 |
2.0328 |
1.1745 |
|
1.1745 |
-0.8096 |
2.0042 |
| H12 |
-1.0431 |
1.9316 |
1.2025 |
|
1.2025 |
-2.0659 |
0.7423 |
| H13 |
1.3931 |
-1.6527 |
1.1745 |
|
1.1745 |
2.1404 |
-0.3010 |
| H14 |
2.1943 |
-0.0624 |
1.2025 |
|
1.2025 |
1.6758 |
1.4180 |
| H15 |
-2.1278 |
-0.3801 |
1.1745 |
|
1.1745 |
-1.3309 |
-1.7032 |
| H16 |
-1.1512 |
-1.8691 |
1.2025 |
|
1.2025 |
0.3902 |
-2.1603 |
| H17 |
-0.7347 |
2.0328 |
-1.1745 |
|
-1.1745 |
-1.9038 |
1.0234 |
| H18 |
1.0431 |
1.9316 |
-1.2025 |
|
-1.2025 |
-0.5124 |
2.1346 |
| H19 |
-1.3931 |
-1.6527 |
-1.1745 |
|
-1.1745 |
0.0656 |
-2.1605 |
| H20 |
-2.1943 |
-0.0624 |
-1.2025 |
|
-1.2025 |
-1.5924 |
-1.5110 |
| H21 |
2.1278 |
-0.3801 |
-1.1745 |
|
-1.1745 |
1.8382 |
1.1371 |
| H22 |
1.1512 |
-1.8691 |
-1.2025 |
|
-1.2025 |
2.1048 |
-0.6236 |
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 |
| 2.5815 |
1.5292 |
1.5292 |
1.5292 |
2.5094 |
2.5094 |
2.5094 |
1.1096 |
3.6910 |
2.1646 |
2.1970 |
2.1646 |
2.1970 |
2.1646 |
2.1970 |
3.2786 |
3.3219 |
3.2786 |
3.3219 |
3.2786 |
3.3219 |
| C2 |
2.5815 |
| 2.5094 |
2.5094 |
2.5094 |
1.5292 |
1.5292 |
1.5292 |
3.6910 |
1.1096 |
3.2786 |
3.3219 |
3.2786 |
3.3219 |
3.2786 |
3.3219 |
2.1646 |
2.1970 |
2.1646 |
2.1970 |
2.1646 |
2.1970 |
| C3 |
1.5292 |
2.5094 |
| 2.4883 |
2.4883 |
1.5482 |
2.8274 |
3.0080 |
2.1754 |
3.4777 |
1.1106 |
1.1474 |
3.4545 |
2.7781 |
2.7458 |
3.4906 |
2.1269 |
2.3340 |
3.8658 |
3.2363 |
3.4707 |
4.0449 |
| C4 |
1.5292 |
2.5094 |
2.4883 |
| 2.4883 |
2.8274 |
3.0080 |
1.5482 |
2.1754 |
3.4777 |
2.7458 |
3.4906 |
1.1106 |
1.1474 |
3.4545 |
2.7781 |
3.8658 |
3.2363 |
3.4707 |
4.0449 |
2.1269 |
2.3340 |
| C5 |
1.5292 |
2.5094 |
2.4883 |
2.4883 |
| 3.0080 |
1.5482 |
2.8274 |
2.1754 |
3.4777 |
3.4545 |
2.7781 |
2.7458 |
3.4906 |
1.1106 |
1.1474 |
3.4707 |
4.0449 |
2.1269 |
2.3340 |
3.8658 |
3.2363 |
| C6 |
2.5094 |
1.5292 |
1.5482 |
2.8274 |
3.0080 |
| 2.4883 |
2.4883 |
3.4777 |
2.1754 |
2.1269 |
2.3340 |
3.8658 |
3.2363 |
3.4707 |
4.0449 |
1.1106 |
1.1474 |
3.4545 |
2.7781 |
2.7458 |
3.4906 |
| C7 |
2.5094 |
1.5292 |
2.8274 |
3.0080 |
1.5482 |
2.4883 |
| 2.4883 |
3.4777 |
2.1754 |
3.8658 |
3.2363 |
3.4707 |
4.0449 |
2.1269 |
2.3340 |
2.7458 |
3.4906 |
1.1106 |
1.1474 |
3.4545 |
2.7781 |
| C8 |
2.5094 |
1.5292 |
3.0080 |
1.5482 |
2.8274 |
2.4883 |
2.4883 |
| 3.4777 |
2.1754 |
3.4707 |
4.0449 |
2.1269 |
2.3340 |
3.8658 |
3.2363 |
3.4545 |
2.7781 |
2.7458 |
3.4906 |
1.1106 |
1.1474 |
| H9 |
1.1096 |
3.6910 |
2.1754 |
2.1754 |
2.1754 |
3.4777 |
3.4777 |
3.4777 |
| 4.8006 |
2.4849 |
2.5008 |
2.4849 |
2.5008 |
2.4849 |
2.5008 |
4.1775 |
4.2189 |
4.1775 |
4.2189 |
4.1775 |
4.2189 |
| H10 |
3.6910 |
1.1096 |
3.4777 |
3.4777 |
3.4777 |
2.1754 |
2.1754 |
2.1754 |
4.8006 |
| 4.1775 |
4.2189 |
4.1775 |
4.2189 |
4.1775 |
4.2189 |
2.4849 |
2.5008 |
2.4849 |
2.5008 |
2.4849 |
2.5008 |
| H11 |
2.1646 |
3.2786 |
1.1106 |
2.7458 |
3.4545 |
2.1269 |
3.8658 |
3.4707 |
2.4849 |
4.1775 |
| 1.7809 |
3.7438 |
2.5537 |
3.7438 |
4.3339 |
2.7708 |
2.3990 |
4.8609 |
4.3150 |
3.6443 |
4.5879 |
| H12 |
2.1970 |
3.3219 |
1.1474 |
3.4906 |
2.7781 |
2.3340 |
3.2363 |
4.0449 |
2.5008 |
4.2189 |
1.7809 |
| 4.3339 |
3.8022 |
2.5537 |
3.8022 |
2.3990 |
3.1837 |
4.3150 |
3.3294 |
4.5879 |
5.0044 |
| H13 |
2.1646 |
3.2786 |
3.4545 |
1.1106 |
2.7458 |
3.8658 |
3.4707 |
2.1269 |
2.4849 |
4.1775 |
3.7438 |
4.3339 |
| 1.7809 |
3.7438 |
2.5537 |
4.8609 |
4.3150 |
3.6443 |
4.5879 |
2.7708 |
2.3990 |
| H14 |
2.1970 |
3.3219 |
2.7781 |
1.1474 |
3.4906 |
3.2363 |
4.0449 |
2.3340 |
2.5008 |
4.2189 |
2.5537 |
3.8022 |
1.7809 |
| 4.3339 |
3.8022 |
4.3150 |
3.3294 |
4.5879 |
5.0044 |
2.3990 |
3.1837 |
| H15 |
2.1646 |
3.2786 |
2.7458 |
3.4545 |
1.1106 |
3.4707 |
2.1269 |
3.8658 |
2.4849 |
4.1775 |
3.7438 |
2.5537 |
3.7438 |
4.3339 |
| 1.7809 |
3.6443 |
4.5879 |
2.7708 |
2.3990 |
4.8609 |
4.3150 |
| H16 |
2.1970 |
3.3219 |
3.4906 |
2.7781 |
1.1474 |
4.0449 |
2.3340 |
3.2363 |
2.5008 |
4.2189 |
4.3339 |
3.8022 |
2.5537 |
3.8022 |
1.7809 |
| 4.5879 |
5.0044 |
2.3990 |
3.1837 |
4.3150 |
3.3294 |
| H17 |
3.2786 |
2.1646 |
2.1269 |
3.8658 |
3.4707 |
1.1106 |
2.7458 |
3.4545 |
4.1775 |
2.4849 |
2.7708 |
2.3990 |
4.8609 |
4.3150 |
3.6443 |
4.5879 |
| 1.7809 |
3.7438 |
2.5537 |
3.7438 |
4.3339 |
| H18 |
3.3219 |
2.1970 |
2.3340 |
3.2363 |
4.0449 |
1.1474 |
3.4906 |
2.7781 |
4.2189 |
2.5008 |
2.3990 |
3.1837 |
4.3150 |
3.3294 |
4.5879 |
5.0044 |
1.7809 |
| 4.3339 |
3.8022 |
2.5537 |
3.8022 |
| H19 |
3.2786 |
2.1646 |
3.8658 |
3.4707 |
2.1269 |
3.4545 |
1.1106 |
2.7458 |
4.1775 |
2.4849 |
4.8609 |
4.3150 |
3.6443 |
4.5879 |
2.7708 |
2.3990 |
3.7438 |
4.3339 |
| 1.7809 |
3.7438 |
2.5537 |
| H20 |
3.3219 |
2.1970 |
3.2363 |
4.0449 |
2.3340 |
2.7781 |
1.1474 |
3.4906 |
4.2189 |
2.5008 |
4.3150 |
3.3294 |
4.5879 |
5.0044 |
2.3990 |
3.1837 |
2.5537 |
3.8022 |
1.7809 |
| 4.3339 |
3.8022 |
| H21 |
3.2786 |
2.1646 |
3.4707 |
2.1269 |
3.8658 |
2.7458 |
3.4545 |
1.1106 |
4.1775 |
2.4849 |
3.6443 |
4.5879 |
2.7708 |
2.3990 |
4.8609 |
4.3150 |
3.7438 |
2.5537 |
3.7438 |
4.3339 |
| 1.7809 |
| H22 |
3.3219 |
2.1970 |
4.0449 |
2.3340 |
3.2363 |
3.4906 |
2.7781 |
1.1474 |
4.2189 |
2.5008 |
4.5879 |
5.0044 |
2.3990 |
3.1837 |
4.3150 |
3.3294 |
4.3339 |
3.8022 |
2.5537 |
3.8022 |
1.7809 |
|
Maximum atom distance is 5.0044Å
between atoms H12 and H22.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.261 |
|
C1 |
C4 |
C8 |
109.261 |
|
C1 |
C5 |
C7 |
109.261 |
|
C2 |
C6 |
C3 |
109.261 |
|
C2 |
C7 |
C5 |
109.261 |
|
C2 |
C8 |
C4 |
109.261 |
|
C3 |
C1 |
C4 |
108.900 |
|
C3 |
C1 |
C5 |
108.900 |
|
C4 |
C1 |
C5 |
108.900 |
|
C6 |
C2 |
C7 |
108.900 |
|
C6 |
C2 |
C8 |
108.900 |
|
C7 |
C2 |
C8 |
108.900 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.140 |
|
C1 |
C3 |
H12 |
109.507 |
|
C1 |
C4 |
H13 |
109.140 |
|
C1 |
C4 |
H14 |
109.507 |
|
C1 |
C5 |
H15 |
109.140 |
|
C1 |
C5 |
H17 |
69.976 |
|
C2 |
C6 |
H17 |
109.140 |
|
C2 |
C6 |
H18 |
109.507 |
|
C2 |
C7 |
H19 |
109.140 |
|
C2 |
C7 |
H20 |
109.507 |
|
C2 |
C8 |
H21 |
109.140 |
|
C2 |
C8 |
H22 |
109.507 |
|
C3 |
C1 |
H9 |
110.037 |
|
C3 |
C6 |
H17 |
105.060 |
|
C3 |
C6 |
H18 |
119.216 |
|
C4 |
C1 |
H9 |
110.037 |
|
C4 |
C8 |
H21 |
105.060 |
|
C4 |
C8 |
H22 |
119.216 |
|
C5 |
C1 |
H9 |
110.037 |
|
C5 |
C7 |
H19 |
105.060 |
|
C5 |
C7 |
H20 |
119.216 |
|
C6 |
C2 |
H10 |
110.037 |
|
C6 |
C3 |
H11 |
105.060 |
|
C6 |
C3 |
H12 |
119.216 |
|
C7 |
C2 |
H10 |
110.037 |
|
C7 |
C5 |
H15 |
105.060 |
|
C7 |
C5 |
H16 |
119.216 |
|
C8 |
C2 |
H10 |
110.037 |
|
C8 |
C4 |
H13 |
105.060 |
|
C8 |
C4 |
H14 |
119.216 |
|
H11 |
C3 |
H12 |
104.120 |
|
H13 |
C4 |
H14 |
104.120 |
|
H15 |
C5 |
H16 |
104.120 |
|
H17 |
C6 |
H18 |
104.120 |
|
H19 |
C7 |
H20 |
104.120 |
|
H21 |
C8 |
H22 |
104.120 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.