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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 D3
1910171554
InChI=1S/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2/t7-,8+ INChIKey=GPRLTFBKWDERLU-OCAPTIKFSA-N
MP3=FULL/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 |
1.2943 |
|
1.2943 |
-0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2943 |
|
-1.2943 |
0.0000 |
-0.0000 |
| C3 |
-0.0339 |
1.4442 |
0.7757 |
|
0.7757 |
1.4442 |
0.0339 |
| C4 |
1.2677 |
-0.6928 |
0.7757 |
|
0.7757 |
-0.6928 |
-1.2677 |
| C5 |
-1.2338 |
-0.7514 |
0.7757 |
|
0.7757 |
-0.7514 |
1.2338 |
| C6 |
0.0339 |
1.4442 |
-0.7757 |
|
-0.7757 |
1.4442 |
-0.0339 |
| C7 |
-1.2677 |
-0.6928 |
-0.7757 |
|
-0.7757 |
-0.6928 |
1.2677 |
| C8 |
1.2338 |
-0.7514 |
-0.7757 |
|
-0.7757 |
-0.7514 |
-1.2338 |
| H9 |
0.0000 |
0.0000 |
2.3850 |
|
2.3850 |
-0.0000 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.3850 |
|
-2.3850 |
0.0000 |
-0.0000 |
| H11 |
0.8020 |
2.0036 |
1.1978 |
|
1.1978 |
2.0036 |
-0.8020 |
| H12 |
-0.9466 |
1.9316 |
1.1220 |
|
1.1220 |
1.9316 |
0.9466 |
| H13 |
1.3341 |
-1.6964 |
1.1978 |
|
1.1978 |
-1.6964 |
-1.3341 |
| H14 |
2.1461 |
-0.1460 |
1.1220 |
|
1.1220 |
-0.1460 |
-2.1461 |
| H15 |
-2.1362 |
-0.3072 |
1.1978 |
|
1.1978 |
-0.3072 |
2.1362 |
| H16 |
-1.1995 |
-1.7856 |
1.1220 |
|
1.1220 |
-1.7856 |
1.1995 |
| H17 |
-0.8020 |
2.0036 |
-1.1978 |
|
-1.1978 |
2.0036 |
0.8020 |
| H18 |
0.9466 |
1.9316 |
-1.1220 |
|
-1.1220 |
1.9316 |
-0.9466 |
| H19 |
-1.3341 |
-1.6964 |
-1.1978 |
|
-1.1978 |
-1.6964 |
1.3341 |
| H20 |
-2.1461 |
-0.1460 |
-1.1220 |
|
-1.1220 |
-0.1460 |
2.1461 |
| H21 |
2.1362 |
-0.3072 |
-1.1978 |
|
-1.1978 |
-0.3072 |
-2.1362 |
| H22 |
1.1995 |
-1.7856 |
-1.1220 |
|
-1.1220 |
-1.7856 |
-1.1995 |
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 |
| 2.5886 |
1.5349 |
1.5349 |
1.5349 |
2.5242 |
2.5242 |
2.5242 |
1.0907 |
3.6794 |
2.1603 |
2.1579 |
2.1603 |
2.1579 |
2.1603 |
2.1579 |
3.2967 |
3.2350 |
3.2967 |
3.2350 |
3.2967 |
3.2350 |
| C2 |
2.5886 |
| 2.5242 |
2.5242 |
2.5242 |
1.5349 |
1.5349 |
1.5349 |
3.6794 |
1.0907 |
3.2967 |
3.2350 |
3.2967 |
3.2350 |
3.2967 |
3.2350 |
2.1603 |
2.1579 |
2.1603 |
2.1579 |
2.1603 |
2.1579 |
| C3 |
1.5349 |
2.5242 |
| 2.5021 |
2.5021 |
1.5528 |
2.9147 |
2.9723 |
2.1626 |
3.4752 |
1.0908 |
1.0911 |
3.4515 |
2.7205 |
2.7686 |
3.4511 |
2.1903 |
2.1909 |
3.9305 |
3.2544 |
3.4163 |
3.9438 |
| C4 |
1.5349 |
2.5242 |
2.5021 |
| 2.5021 |
2.9147 |
2.9723 |
1.5528 |
2.1626 |
3.4752 |
2.7686 |
3.4511 |
1.0908 |
1.0911 |
3.4515 |
2.7205 |
3.9305 |
3.2544 |
3.4163 |
3.9438 |
2.1903 |
2.1909 |
| C5 |
1.5349 |
2.5242 |
2.5021 |
2.5021 |
| 2.9723 |
1.5528 |
2.9147 |
2.1626 |
3.4752 |
3.4515 |
2.7205 |
2.7686 |
3.4511 |
1.0908 |
1.0911 |
3.4163 |
3.9438 |
2.1903 |
2.1909 |
3.9305 |
3.2544 |
| C6 |
2.5242 |
1.5349 |
1.5528 |
2.9147 |
2.9723 |
| 2.5021 |
2.5021 |
3.4752 |
2.1626 |
2.1903 |
2.1909 |
3.9305 |
3.2544 |
3.4163 |
3.9438 |
1.0908 |
1.0911 |
3.4515 |
2.7205 |
2.7686 |
3.4511 |
| C7 |
2.5242 |
1.5349 |
2.9147 |
2.9723 |
1.5528 |
2.5021 |
| 2.5021 |
3.4752 |
2.1626 |
3.9305 |
3.2544 |
3.4163 |
3.9438 |
2.1903 |
2.1909 |
2.7686 |
3.4511 |
1.0908 |
1.0911 |
3.4515 |
2.7205 |
| C8 |
2.5242 |
1.5349 |
2.9723 |
1.5528 |
2.9147 |
2.5021 |
2.5021 |
| 3.4752 |
2.1626 |
3.4163 |
3.9438 |
2.1903 |
2.1909 |
3.9305 |
3.2544 |
3.4515 |
2.7205 |
2.7686 |
3.4511 |
1.0908 |
1.0911 |
| H9 |
1.0907 |
3.6794 |
2.1626 |
2.1626 |
2.1626 |
3.4752 |
3.4752 |
3.4752 |
| 4.7701 |
2.4632 |
2.4944 |
2.4632 |
2.4944 |
2.4632 |
2.4944 |
4.1826 |
4.1142 |
4.1826 |
4.1142 |
4.1826 |
4.1142 |
| H10 |
3.6794 |
1.0907 |
3.4752 |
3.4752 |
3.4752 |
2.1626 |
2.1626 |
2.1626 |
4.7701 |
| 4.1826 |
4.1142 |
4.1826 |
4.1142 |
4.1826 |
4.1142 |
2.4632 |
2.4944 |
2.4632 |
2.4944 |
2.4632 |
2.4944 |
| H11 |
2.1603 |
3.2967 |
1.0908 |
2.7686 |
3.4515 |
2.1903 |
3.9305 |
3.4163 |
2.4632 |
4.1826 |
| 1.7518 |
3.7381 |
2.5363 |
3.7381 |
4.2860 |
2.8830 |
2.3254 |
4.8981 |
4.3236 |
3.5858 |
4.4606 |
| H12 |
2.1579 |
3.2350 |
1.0911 |
3.4511 |
2.7205 |
2.1909 |
3.2544 |
3.9438 |
2.4944 |
4.1142 |
1.7518 |
| 4.2860 |
3.7257 |
2.5363 |
3.7257 |
2.3254 |
2.9359 |
4.3236 |
3.2849 |
4.4606 |
4.8434 |
| H13 |
2.1603 |
3.2967 |
3.4515 |
1.0908 |
2.7686 |
3.9305 |
3.4163 |
2.1903 |
2.4632 |
4.1826 |
3.7381 |
4.2860 |
| 1.7518 |
3.7381 |
2.5363 |
4.8981 |
4.3236 |
3.5858 |
4.4606 |
2.8830 |
2.3254 |
| H14 |
2.1579 |
3.2350 |
2.7205 |
1.0911 |
3.4511 |
3.2544 |
3.9438 |
2.1909 |
2.4944 |
4.1142 |
2.5363 |
3.7257 |
1.7518 |
| 4.2860 |
3.7257 |
4.3236 |
3.2849 |
4.4606 |
4.8434 |
2.3254 |
2.9359 |
| H15 |
2.1603 |
3.2967 |
2.7686 |
3.4515 |
1.0908 |
3.4163 |
2.1903 |
3.9305 |
2.4632 |
4.1826 |
3.7381 |
2.5363 |
3.7381 |
4.2860 |
| 1.7518 |
3.5858 |
4.4606 |
2.8830 |
2.3254 |
4.8981 |
4.3236 |
| H16 |
2.1579 |
3.2350 |
3.4511 |
2.7205 |
1.0911 |
3.9438 |
2.1909 |
3.2544 |
2.4944 |
4.1142 |
4.2860 |
3.7257 |
2.5363 |
3.7257 |
1.7518 |
| 4.4606 |
4.8434 |
2.3254 |
2.9359 |
4.3236 |
3.2849 |
| H17 |
3.2967 |
2.1603 |
2.1903 |
3.9305 |
3.4163 |
1.0908 |
2.7686 |
3.4515 |
4.1826 |
2.4632 |
2.8830 |
2.3254 |
4.8981 |
4.3236 |
3.5858 |
4.4606 |
| 1.7518 |
3.7381 |
2.5363 |
3.7381 |
4.2860 |
| H18 |
3.2350 |
2.1579 |
2.1909 |
3.2544 |
3.9438 |
1.0911 |
3.4511 |
2.7205 |
4.1142 |
2.4944 |
2.3254 |
2.9359 |
4.3236 |
3.2849 |
4.4606 |
4.8434 |
1.7518 |
| 4.2860 |
3.7257 |
2.5363 |
3.7257 |
| H19 |
3.2967 |
2.1603 |
3.9305 |
3.4163 |
2.1903 |
3.4515 |
1.0908 |
2.7686 |
4.1826 |
2.4632 |
4.8981 |
4.3236 |
3.5858 |
4.4606 |
2.8830 |
2.3254 |
3.7381 |
4.2860 |
| 1.7518 |
3.7381 |
2.5363 |
| H20 |
3.2350 |
2.1579 |
3.2544 |
3.9438 |
2.1909 |
2.7205 |
1.0911 |
3.4511 |
4.1142 |
2.4944 |
4.3236 |
3.2849 |
4.4606 |
4.8434 |
2.3254 |
2.9359 |
2.5363 |
3.7257 |
1.7518 |
| 4.2860 |
3.7257 |
| H21 |
3.2967 |
2.1603 |
3.4163 |
2.1903 |
3.9305 |
2.7686 |
3.4515 |
1.0908 |
4.1826 |
2.4632 |
3.5858 |
4.4606 |
2.8830 |
2.3254 |
4.8981 |
4.3236 |
3.7381 |
2.5363 |
3.7381 |
4.2860 |
| 1.7518 |
| H22 |
3.2350 |
2.1579 |
3.9438 |
2.1909 |
3.2544 |
3.4511 |
2.7205 |
1.0911 |
4.1142 |
2.4944 |
4.4606 |
4.8434 |
2.3254 |
2.9359 |
4.3236 |
3.2849 |
4.2860 |
3.7257 |
2.5363 |
3.7257 |
1.7518 |
|
Maximum atom distance is 4.8981Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.671 |
|
C1 |
C4 |
C8 |
109.671 |
|
C1 |
C5 |
C7 |
109.671 |
|
C2 |
C6 |
C3 |
109.671 |
|
C2 |
C7 |
C5 |
109.671 |
|
C2 |
C8 |
C4 |
109.671 |
|
C3 |
C1 |
C4 |
109.192 |
|
C3 |
C1 |
C5 |
109.192 |
|
C4 |
C1 |
C5 |
109.192 |
|
C6 |
C2 |
C7 |
109.192 |
|
C6 |
C2 |
C8 |
109.192 |
|
C7 |
C2 |
C8 |
109.192 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.565 |
|
C1 |
C3 |
H12 |
109.358 |
|
C1 |
C4 |
H13 |
109.565 |
|
C1 |
C4 |
H14 |
109.358 |
|
C1 |
C5 |
H15 |
109.565 |
|
C1 |
C5 |
H17 |
72.470 |
|
C2 |
C6 |
H17 |
109.565 |
|
C2 |
C6 |
H18 |
109.358 |
|
C2 |
C7 |
H19 |
109.565 |
|
C2 |
C7 |
H20 |
109.358 |
|
C2 |
C8 |
H21 |
109.565 |
|
C2 |
C8 |
H22 |
109.358 |
|
C3 |
C1 |
H9 |
109.749 |
|
C3 |
C6 |
H17 |
110.680 |
|
C3 |
C6 |
H18 |
110.707 |
|
C4 |
C1 |
H9 |
109.749 |
|
C4 |
C8 |
H21 |
110.680 |
|
C4 |
C8 |
H22 |
110.707 |
|
C5 |
C1 |
H9 |
109.749 |
|
C5 |
C7 |
H19 |
110.680 |
|
C5 |
C7 |
H20 |
110.707 |
|
C6 |
C2 |
H10 |
109.749 |
|
C6 |
C3 |
H11 |
110.680 |
|
C6 |
C3 |
H12 |
110.707 |
|
C7 |
C2 |
H10 |
109.749 |
|
C7 |
C5 |
H15 |
110.680 |
|
C7 |
C5 |
H16 |
110.707 |
|
C8 |
C2 |
H10 |
109.749 |
|
C8 |
C4 |
H13 |
110.680 |
|
C8 |
C4 |
H14 |
110.707 |
|
H11 |
C3 |
H12 |
106.808 |
|
H13 |
C4 |
H14 |
106.808 |
|
H15 |
C5 |
H16 |
106.808 |
|
H17 |
C6 |
H18 |
106.808 |
|
H19 |
C7 |
H20 |
106.808 |
|
H21 |
C8 |
H22 |
106.808 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.