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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
B97D3/6-31+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 |
1.3016 |
|
-0.0000 |
-1.3016 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3016 |
|
0.0000 |
1.3016 |
-0.0000 |
| C3 |
-0.0470 |
1.4520 |
0.7789 |
|
-1.4520 |
-0.7789 |
0.0470 |
| C4 |
1.2810 |
-0.6853 |
0.7789 |
|
0.6853 |
-0.7789 |
-1.2810 |
| C5 |
-1.2340 |
-0.7667 |
0.7789 |
|
0.7667 |
-0.7789 |
1.2340 |
| C6 |
0.0470 |
1.4520 |
-0.7789 |
|
-1.4520 |
0.7789 |
-0.0470 |
| C7 |
-1.2810 |
-0.6853 |
-0.7789 |
|
0.6853 |
0.7789 |
1.2810 |
| C8 |
1.2340 |
-0.7667 |
-0.7789 |
|
0.7667 |
0.7789 |
-1.2340 |
| H9 |
0.0000 |
0.0000 |
2.4021 |
|
-0.0000 |
-2.4021 |
0.0000 |
| H10 |
0.0000 |
0.0000 |
-2.4021 |
|
0.0000 |
2.4021 |
-0.0000 |
| H11 |
0.7773 |
2.0327 |
1.2190 |
|
-2.0327 |
-1.2190 |
-0.7773 |
| H12 |
-0.9818 |
1.9284 |
1.1116 |
|
-1.9284 |
-1.1116 |
0.9818 |
| H13 |
1.3717 |
-1.6895 |
1.2190 |
|
1.6895 |
-1.2190 |
-1.3717 |
| H14 |
2.1609 |
-0.1140 |
1.1116 |
|
0.1140 |
-1.1116 |
-2.1609 |
| H15 |
-2.1490 |
-0.3432 |
1.2190 |
|
0.3432 |
-1.2190 |
2.1490 |
| H16 |
-1.1792 |
-1.8144 |
1.1116 |
|
1.8144 |
-1.1116 |
1.1792 |
| H17 |
-0.7773 |
2.0327 |
-1.2190 |
|
-2.0327 |
1.2190 |
0.7773 |
| H18 |
0.9818 |
1.9284 |
-1.1116 |
|
-1.9284 |
1.1116 |
-0.9818 |
| H19 |
-1.3717 |
-1.6895 |
-1.2190 |
|
1.6895 |
1.2190 |
1.3717 |
| H20 |
-2.1609 |
-0.1140 |
-1.1116 |
|
0.1140 |
1.1116 |
2.1609 |
| H21 |
2.1490 |
-0.3432 |
-1.2190 |
|
0.3432 |
1.2190 |
-2.1490 |
| H22 |
1.1792 |
-1.8144 |
-1.1116 |
|
1.8144 |
1.1116 |
-1.1792 |
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 |
| 2.6033 |
1.5440 |
1.5440 |
1.5440 |
2.5376 |
2.5376 |
2.5376 |
1.1005 |
3.7037 |
2.1778 |
2.1723 |
2.1778 |
2.1723 |
2.1778 |
2.1723 |
3.3301 |
3.2414 |
3.3301 |
3.2414 |
3.3301 |
3.2414 |
| C2 |
2.6033 |
| 2.5376 |
2.5376 |
2.5376 |
1.5440 |
1.5440 |
1.5440 |
3.7037 |
1.1005 |
3.3301 |
3.2414 |
3.3301 |
3.2414 |
3.3301 |
3.2414 |
2.1778 |
2.1723 |
2.1778 |
2.1723 |
2.1778 |
2.1723 |
| C3 |
1.5440 |
2.5376 |
| 2.5163 |
2.5163 |
1.5607 |
2.9185 |
2.9985 |
2.1784 |
3.4971 |
1.1001 |
1.1006 |
3.4750 |
2.7273 |
2.7991 |
3.4731 |
2.2050 |
2.2044 |
3.9517 |
3.2396 |
3.4694 |
3.9683 |
| C4 |
1.5440 |
2.5376 |
2.5163 |
| 2.5163 |
2.9185 |
2.9985 |
1.5607 |
2.1784 |
3.4971 |
2.7990 |
3.4731 |
1.1001 |
1.1006 |
3.4750 |
2.7273 |
3.9517 |
3.2396 |
3.4694 |
3.9683 |
2.2050 |
2.2044 |
| C5 |
1.5440 |
2.5376 |
2.5163 |
2.5163 |
| 2.9985 |
1.5607 |
2.9185 |
2.1784 |
3.4971 |
3.4750 |
2.7273 |
2.7991 |
3.4731 |
1.1001 |
1.1006 |
3.4694 |
3.9683 |
2.2050 |
2.2044 |
3.9517 |
3.2396 |
| C6 |
2.5376 |
1.5440 |
1.5607 |
2.9185 |
2.9985 |
| 2.5163 |
2.5163 |
3.4971 |
2.1784 |
2.2050 |
2.2044 |
3.9517 |
3.2396 |
3.4694 |
3.9683 |
1.1001 |
1.1006 |
3.4750 |
2.7273 |
2.7991 |
3.4731 |
| C7 |
2.5376 |
1.5440 |
2.9185 |
2.9985 |
1.5607 |
2.5163 |
| 2.5163 |
3.4971 |
2.1784 |
3.9517 |
3.2396 |
3.4694 |
3.9683 |
2.2050 |
2.2044 |
2.7990 |
3.4731 |
1.1001 |
1.1006 |
3.4750 |
2.7273 |
| C8 |
2.5376 |
1.5440 |
2.9985 |
1.5607 |
2.9185 |
2.5163 |
2.5163 |
| 3.4971 |
2.1784 |
3.4694 |
3.9683 |
2.2050 |
2.2044 |
3.9517 |
3.2396 |
3.4750 |
2.7273 |
2.7991 |
3.4731 |
1.1001 |
1.1006 |
| H9 |
1.1005 |
3.7037 |
2.1784 |
2.1784 |
2.1784 |
3.4971 |
3.4971 |
3.4971 |
| 4.8042 |
2.4770 |
2.5195 |
2.4770 |
2.5195 |
2.4770 |
2.5195 |
4.2247 |
4.1266 |
4.2247 |
4.1266 |
4.2247 |
4.1266 |
| H10 |
3.7037 |
1.1005 |
3.4971 |
3.4971 |
3.4971 |
2.1784 |
2.1784 |
2.1784 |
4.8042 |
| 4.2247 |
4.1266 |
4.2247 |
4.1266 |
4.2247 |
4.1266 |
2.4770 |
2.5195 |
2.4770 |
2.5195 |
2.4770 |
2.5195 |
| H11 |
2.1778 |
3.3301 |
1.1001 |
2.7990 |
3.4750 |
2.2050 |
3.9517 |
3.4694 |
2.4770 |
4.2247 |
| 1.7654 |
3.7693 |
2.5562 |
3.7693 |
4.3174 |
2.8915 |
2.3419 |
4.9413 |
4.3212 |
3.6701 |
4.5159 |
| H12 |
2.1723 |
3.2414 |
1.1006 |
3.4731 |
2.7273 |
2.2044 |
3.2396 |
3.9683 |
2.5195 |
4.1266 |
1.7654 |
| 4.3174 |
3.7481 |
2.5562 |
3.7481 |
2.3419 |
2.9662 |
4.3212 |
3.2411 |
4.5159 |
4.8602 |
| H13 |
2.1778 |
3.3301 |
3.4750 |
1.1001 |
2.7991 |
3.9517 |
3.4694 |
2.2050 |
2.4770 |
4.2247 |
3.7693 |
4.3174 |
| 1.7654 |
3.7693 |
2.5562 |
4.9413 |
4.3212 |
3.6701 |
4.5159 |
2.8915 |
2.3419 |
| H14 |
2.1723 |
3.2414 |
2.7273 |
1.1006 |
3.4731 |
3.2396 |
3.9683 |
2.2044 |
2.5195 |
4.1266 |
2.5562 |
3.7481 |
1.7654 |
| 4.3174 |
3.7481 |
4.3212 |
3.2411 |
4.5159 |
4.8602 |
2.3419 |
2.9662 |
| H15 |
2.1778 |
3.3301 |
2.7991 |
3.4750 |
1.1001 |
3.4694 |
2.2050 |
3.9517 |
2.4770 |
4.2247 |
3.7693 |
2.5562 |
3.7693 |
4.3174 |
| 1.7654 |
3.6701 |
4.5159 |
2.8915 |
2.3419 |
4.9413 |
4.3212 |
| H16 |
2.1723 |
3.2414 |
3.4731 |
2.7273 |
1.1006 |
3.9683 |
2.2044 |
3.2396 |
2.5195 |
4.1266 |
4.3174 |
3.7481 |
2.5562 |
3.7481 |
1.7654 |
| 4.5159 |
4.8602 |
2.3419 |
2.9662 |
4.3212 |
3.2411 |
| H17 |
3.3301 |
2.1778 |
2.2050 |
3.9517 |
3.4694 |
1.1001 |
2.7990 |
3.4750 |
4.2247 |
2.4770 |
2.8915 |
2.3419 |
4.9413 |
4.3212 |
3.6701 |
4.5159 |
| 1.7654 |
3.7693 |
2.5562 |
3.7693 |
4.3174 |
| H18 |
3.2414 |
2.1723 |
2.2044 |
3.2396 |
3.9683 |
1.1006 |
3.4731 |
2.7273 |
4.1266 |
2.5195 |
2.3419 |
2.9662 |
4.3212 |
3.2411 |
4.5159 |
4.8602 |
1.7654 |
| 4.3174 |
3.7481 |
2.5562 |
3.7481 |
| H19 |
3.3301 |
2.1778 |
3.9517 |
3.4694 |
2.2050 |
3.4750 |
1.1001 |
2.7991 |
4.2247 |
2.4770 |
4.9413 |
4.3212 |
3.6701 |
4.5159 |
2.8915 |
2.3419 |
3.7693 |
4.3174 |
| 1.7654 |
3.7693 |
2.5562 |
| H20 |
3.2414 |
2.1723 |
3.2396 |
3.9683 |
2.2044 |
2.7273 |
1.1006 |
3.4731 |
4.1266 |
2.5195 |
4.3212 |
3.2411 |
4.5159 |
4.8602 |
2.3419 |
2.9662 |
2.5562 |
3.7481 |
1.7654 |
| 4.3174 |
3.7481 |
| H21 |
3.3301 |
2.1778 |
3.4694 |
2.2050 |
3.9517 |
2.7991 |
3.4750 |
1.1001 |
4.2247 |
2.4770 |
3.6701 |
4.5159 |
2.8915 |
2.3419 |
4.9413 |
4.3212 |
3.7693 |
2.5562 |
3.7693 |
4.3174 |
| 1.7654 |
| H22 |
3.2414 |
2.1723 |
3.9683 |
2.2044 |
3.2396 |
3.4731 |
2.7273 |
1.1006 |
4.1266 |
2.5195 |
4.5159 |
4.8602 |
2.3419 |
2.9662 |
4.3212 |
3.2411 |
4.3174 |
3.7481 |
2.5562 |
3.7481 |
1.7654 |
|
Maximum atom distance is 4.9413Å
between atoms H11 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
109.700 |
|
C1 |
C4 |
C8 |
109.700 |
|
C1 |
C5 |
C7 |
109.700 |
|
C2 |
C6 |
C3 |
109.700 |
|
C2 |
C7 |
C5 |
109.700 |
|
C2 |
C8 |
C4 |
109.700 |
|
C3 |
C1 |
C4 |
109.095 |
|
C3 |
C1 |
C5 |
109.095 |
|
C4 |
C1 |
C5 |
109.095 |
|
C6 |
C2 |
C7 |
109.095 |
|
C6 |
C2 |
C8 |
109.095 |
|
C7 |
C2 |
C8 |
109.095 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.595 |
|
C1 |
C3 |
H12 |
109.545 |
|
C1 |
C4 |
H13 |
109.595 |
|
C1 |
C4 |
H14 |
109.545 |
|
C1 |
C5 |
H15 |
109.595 |
|
C1 |
C5 |
H17 |
71.994 |
|
C2 |
C6 |
H17 |
109.595 |
|
C2 |
C6 |
H18 |
109.545 |
|
C2 |
C7 |
H19 |
109.595 |
|
C2 |
C7 |
H20 |
109.545 |
|
C2 |
C8 |
H21 |
109.595 |
|
C2 |
C8 |
H22 |
109.545 |
|
C3 |
C1 |
H9 |
109.845 |
|
C3 |
C6 |
H17 |
110.725 |
|
C3 |
C6 |
H18 |
111.241 |
|
C4 |
C1 |
H9 |
109.845 |
|
C4 |
C8 |
H21 |
110.725 |
|
C4 |
C8 |
H22 |
111.241 |
|
C5 |
C1 |
H9 |
109.845 |
|
C5 |
C7 |
H19 |
110.725 |
|
C5 |
C7 |
H20 |
111.241 |
|
C6 |
C2 |
H10 |
109.845 |
|
C6 |
C3 |
H11 |
110.725 |
|
C6 |
C3 |
H12 |
111.241 |
|
C7 |
C2 |
H10 |
109.845 |
|
C7 |
C5 |
H15 |
110.725 |
|
C7 |
C5 |
H16 |
111.241 |
|
C8 |
C2 |
H10 |
109.845 |
|
C8 |
C4 |
H13 |
110.725 |
|
C8 |
C4 |
H14 |
111.241 |
|
H11 |
C3 |
H12 |
105.964 |
|
H13 |
C4 |
H14 |
105.964 |
|
H15 |
C5 |
H16 |
105.964 |
|
H17 |
C6 |
H18 |
105.964 |
|
H19 |
C7 |
H20 |
105.964 |
|
H21 |
C8 |
H22 |
105.964 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.