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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
B3PW91/6-311G*
Point group is D3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.2930 |
|
1.2930 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2930 |
|
-1.2930 |
0.0000 |
0.0000 |
| C3 |
-0.0427 |
1.4435 |
0.7739 |
|
0.7739 |
-0.9436 |
1.0932 |
| C4 |
1.2714 |
-0.6848 |
0.7739 |
|
0.7739 |
1.4185 |
0.2706 |
| C5 |
-1.2287 |
-0.7587 |
0.7739 |
|
0.7739 |
-0.4749 |
-1.3638 |
| C6 |
0.0427 |
1.4435 |
-0.7739 |
|
-0.7739 |
-0.8774 |
1.1470 |
| C7 |
-1.2714 |
-0.6848 |
-0.7739 |
|
-0.7739 |
-0.5546 |
-1.3333 |
| C8 |
1.2287 |
-0.7587 |
-0.7739 |
|
-0.7739 |
1.4320 |
0.1863 |
| H9 |
0.0000 |
0.0000 |
2.3891 |
|
2.3891 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3891 |
|
-2.3891 |
0.0000 |
0.0000 |
| H11 |
0.7807 |
2.0197 |
1.2099 |
|
1.2099 |
-0.6681 |
2.0597 |
| H12 |
-0.9668 |
1.9256 |
1.1126 |
|
1.1126 |
-1.9648 |
0.8844 |
| H13 |
1.3588 |
-1.6860 |
1.2099 |
|
1.2099 |
2.1178 |
-0.4512 |
| H14 |
2.1510 |
-0.1255 |
1.1126 |
|
1.1126 |
1.7483 |
1.2594 |
| H15 |
-2.1395 |
-0.3337 |
1.2099 |
|
1.2099 |
-1.4497 |
-1.6085 |
| H16 |
-1.1842 |
-1.8001 |
1.1126 |
|
1.1126 |
0.2165 |
-2.1438 |
| H17 |
-0.7807 |
2.0197 |
-1.2099 |
|
-1.2099 |
-1.8798 |
1.0748 |
| H18 |
0.9668 |
1.9256 |
-1.1126 |
|
-1.1126 |
-0.4644 |
2.1040 |
| H19 |
-1.3588 |
-1.6860 |
-1.2099 |
|
-1.2099 |
0.0091 |
-2.1653 |
| H20 |
-2.1510 |
-0.1255 |
-1.1126 |
|
-1.1126 |
-1.5900 |
-1.4542 |
| H21 |
2.1395 |
-0.3337 |
-1.2099 |
|
-1.2099 |
1.8707 |
1.0906 |
| H22 |
1.1842 |
-1.8001 |
-1.1126 |
|
-1.1126 |
2.0544 |
-0.6499 |
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 |
| 2.5861 |
1.5346 |
1.5346 |
1.5346 |
2.5215 |
2.5215 |
2.5215 |
1.0960 |
3.6821 |
2.1669 |
2.1622 |
2.1669 |
2.1622 |
2.1669 |
2.1622 |
3.3096 |
3.2295 |
3.3096 |
3.2295 |
3.3096 |
3.2295 |
| C2 |
2.5861 |
| 2.5215 |
2.5215 |
2.5215 |
1.5346 |
1.5346 |
1.5346 |
3.6821 |
1.0960 |
3.3096 |
3.2295 |
3.3096 |
3.2295 |
3.3096 |
3.2295 |
2.1669 |
2.1622 |
2.1669 |
2.1622 |
2.1669 |
2.1622 |
| C3 |
1.5346 |
2.5215 |
| 2.5012 |
2.5012 |
1.5502 |
2.9043 |
2.9769 |
2.1666 |
3.4770 |
1.0955 |
1.0960 |
3.4565 |
2.7182 |
2.7830 |
3.4552 |
2.1937 |
2.1933 |
3.9320 |
3.2351 |
3.4432 |
3.9478 |
| C4 |
1.5346 |
2.5215 |
2.5012 |
| 2.5012 |
2.9043 |
2.9769 |
1.5502 |
2.1666 |
3.4770 |
2.7830 |
3.4552 |
1.0955 |
1.0960 |
3.4565 |
2.7182 |
3.9320 |
3.2351 |
3.4432 |
3.9478 |
2.1937 |
2.1933 |
| C5 |
1.5346 |
2.5215 |
2.5012 |
2.5012 |
| 2.9769 |
1.5502 |
2.9043 |
2.1666 |
3.4770 |
3.4565 |
2.7182 |
2.7830 |
3.4552 |
1.0955 |
1.0960 |
3.4432 |
3.9478 |
2.1937 |
2.1933 |
3.9320 |
3.2351 |
| C6 |
2.5215 |
1.5346 |
1.5502 |
2.9043 |
2.9769 |
| 2.5012 |
2.5012 |
3.4770 |
2.1666 |
2.1937 |
2.1933 |
3.9320 |
3.2351 |
3.4432 |
3.9478 |
1.0955 |
1.0960 |
3.4565 |
2.7182 |
2.7830 |
3.4552 |
| C7 |
2.5215 |
1.5346 |
2.9043 |
2.9769 |
1.5502 |
2.5012 |
| 2.5012 |
3.4770 |
2.1666 |
3.9320 |
3.2351 |
3.4432 |
3.9478 |
2.1937 |
2.1933 |
2.7830 |
3.4552 |
1.0955 |
1.0960 |
3.4565 |
2.7182 |
| C8 |
2.5215 |
1.5346 |
2.9769 |
1.5502 |
2.9043 |
2.5012 |
2.5012 |
| 3.4770 |
2.1666 |
3.4432 |
3.9478 |
2.1937 |
2.1933 |
3.9320 |
3.2351 |
3.4565 |
2.7182 |
2.7830 |
3.4552 |
1.0955 |
1.0960 |
| H9 |
1.0960 |
3.6821 |
2.1666 |
2.1666 |
2.1666 |
3.4770 |
3.4770 |
3.4770 |
| 4.7781 |
2.4656 |
2.5044 |
2.4656 |
2.5044 |
2.4656 |
2.5044 |
4.2002 |
4.1115 |
4.2002 |
4.1115 |
4.2002 |
4.1115 |
| H10 |
3.6821 |
1.0960 |
3.4770 |
3.4770 |
3.4770 |
2.1666 |
2.1666 |
2.1666 |
4.7781 |
| 4.2002 |
4.1115 |
4.2002 |
4.1115 |
4.2002 |
4.1115 |
2.4656 |
2.5044 |
2.4656 |
2.5044 |
2.4656 |
2.5044 |
| H11 |
2.1669 |
3.3096 |
1.0955 |
2.7830 |
3.4565 |
2.1937 |
3.9320 |
3.4432 |
2.4656 |
4.2002 |
| 1.7528 |
3.7505 |
2.5474 |
3.7505 |
4.2966 |
2.8799 |
2.3319 |
4.9158 |
4.3118 |
3.6387 |
4.4886 |
| H12 |
2.1622 |
3.2295 |
1.0960 |
3.4552 |
2.7182 |
2.1933 |
3.2351 |
3.9478 |
2.5044 |
4.1115 |
1.7528 |
| 4.2966 |
3.7320 |
2.5474 |
3.7320 |
2.3319 |
2.9480 |
4.3118 |
3.2498 |
4.4886 |
4.8435 |
| H13 |
2.1669 |
3.3096 |
3.4565 |
1.0955 |
2.7830 |
3.9320 |
3.4432 |
2.1937 |
2.4656 |
4.2002 |
3.7505 |
4.2966 |
| 1.7528 |
3.7505 |
2.5474 |
4.9158 |
4.3118 |
3.6387 |
4.4886 |
2.8799 |
2.3319 |
| H14 |
2.1622 |
3.2295 |
2.7182 |
1.0960 |
3.4552 |
3.2351 |
3.9478 |
2.1933 |
2.5044 |
4.1115 |
2.5474 |
3.7320 |
1.7528 |
| 4.2966 |
3.7320 |
4.3118 |
3.2498 |
4.4886 |
4.8435 |
2.3319 |
2.9480 |
| H15 |
2.1669 |
3.3096 |
2.7830 |
3.4565 |
1.0955 |
3.4432 |
2.1937 |
3.9320 |
2.4656 |
4.2002 |
3.7505 |
2.5474 |
3.7505 |
4.2966 |
| 1.7528 |
3.6387 |
4.4886 |
2.8799 |
2.3319 |
4.9158 |
4.3118 |
| H16 |
2.1622 |
3.2295 |
3.4552 |
2.7182 |
1.0960 |
3.9478 |
2.1933 |
3.2351 |
2.5044 |
4.1115 |
4.2966 |
3.7320 |
2.5474 |
3.7320 |
1.7528 |
| 4.4886 |
4.8435 |
2.3319 |
2.9480 |
4.3118 |
3.2498 |
| H17 |
3.3096 |
2.1669 |
2.1937 |
3.9320 |
3.4432 |
1.0955 |
2.7830 |
3.4565 |
4.2002 |
2.4656 |
2.8799 |
2.3319 |
4.9158 |
4.3118 |
3.6387 |
4.4886 |
| 1.7528 |
3.7505 |
2.5474 |
3.7505 |
4.2966 |
| H18 |
3.2295 |
2.1622 |
2.1933 |
3.2351 |
3.9478 |
1.0960 |
3.4552 |
2.7182 |
4.1115 |
2.5044 |
2.3319 |
2.9480 |
4.3118 |
3.2498 |
4.4886 |
4.8435 |
1.7528 |
| 4.2966 |
3.7320 |
2.5474 |
3.7320 |
| H19 |
3.3096 |
2.1669 |
3.9320 |
3.4432 |
2.1937 |
3.4565 |
1.0955 |
2.7830 |
4.2002 |
2.4656 |
4.9158 |
4.3118 |
3.6387 |
4.4886 |
2.8799 |
2.3319 |
3.7505 |
4.2966 |
| 1.7528 |
3.7505 |
2.5474 |
| H20 |
3.2295 |
2.1622 |
3.2351 |
3.9478 |
2.1933 |
2.7182 |
1.0960 |
3.4552 |
4.1115 |
2.5044 |
4.3118 |
3.2498 |
4.4886 |
4.8435 |
2.3319 |
2.9480 |
2.5474 |
3.7320 |
1.7528 |
| 4.2966 |
3.7320 |
| H21 |
3.3096 |
2.1669 |
3.4432 |
2.1937 |
3.9320 |
2.7830 |
3.4565 |
1.0955 |
4.2002 |
2.4656 |
3.6387 |
4.4886 |
2.8799 |
2.3319 |
4.9158 |
4.3118 |
3.7505 |
2.5474 |
3.7505 |
4.2966 |
| 1.7528 |
| H22 |
3.2295 |
2.1622 |
3.9478 |
2.1933 |
3.2351 |
3.4552 |
2.7182 |
1.0960 |
4.1115 |
2.5044 |
4.4886 |
4.8435 |
2.3319 |
2.9480 |
4.3118 |
3.2498 |
4.2966 |
3.7320 |
2.5474 |
3.7320 |
1.7528 |
|
Maximum atom distance is 4.9158Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.649 |
|
C1 |
C4 |
C8 |
109.649 |
|
C1 |
C5 |
C7 |
109.649 |
|
C2 |
C6 |
C3 |
109.649 |
|
C2 |
C7 |
C5 |
109.649 |
|
C2 |
C8 |
C4 |
109.649 |
|
C3 |
C1 |
C4 |
109.168 |
|
C3 |
C1 |
C5 |
109.168 |
|
C4 |
C1 |
C5 |
109.168 |
|
C6 |
C2 |
C7 |
109.168 |
|
C6 |
C2 |
C8 |
109.168 |
|
C7 |
C2 |
C8 |
109.168 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.831 |
|
C1 |
C3 |
H12 |
109.431 |
|
C1 |
C4 |
H13 |
109.831 |
|
C1 |
C4 |
H14 |
109.431 |
|
C1 |
C5 |
H15 |
109.830 |
|
C1 |
C5 |
H17 |
72.049 |
|
C2 |
C6 |
H17 |
109.831 |
|
C2 |
C6 |
H18 |
109.431 |
|
C2 |
C7 |
H19 |
109.831 |
|
C2 |
C7 |
H20 |
109.431 |
|
C2 |
C8 |
H21 |
109.830 |
|
C2 |
C8 |
H22 |
109.431 |
|
C3 |
C1 |
H9 |
109.773 |
|
C3 |
C6 |
H17 |
110.856 |
|
C3 |
C6 |
H18 |
110.793 |
|
C4 |
C1 |
H9 |
109.773 |
|
C4 |
C8 |
H21 |
110.856 |
|
C4 |
C8 |
H22 |
110.793 |
|
C5 |
C1 |
H9 |
109.773 |
|
C5 |
C7 |
H19 |
110.856 |
|
C5 |
C7 |
H20 |
110.793 |
|
C6 |
C2 |
H10 |
109.773 |
|
C6 |
C3 |
H11 |
110.856 |
|
C6 |
C3 |
H12 |
110.793 |
|
C7 |
C2 |
H10 |
109.773 |
|
C7 |
C5 |
H15 |
110.856 |
|
C7 |
C5 |
H16 |
110.793 |
|
C8 |
C2 |
H10 |
109.773 |
|
C8 |
C4 |
H13 |
110.856 |
|
C8 |
C4 |
H14 |
110.793 |
|
H11 |
C3 |
H12 |
106.223 |
|
H13 |
C4 |
H14 |
106.223 |
|
H15 |
C5 |
H16 |
106.223 |
|
H17 |
C6 |
H18 |
106.223 |
|
H19 |
C7 |
H20 |
106.223 |
|
H21 |
C8 |
H22 |
106.223 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.