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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C6H10 (Bicyclo[3.1.0]hexane)
1A' CS
1910171554
InChI=1S/C6H10/c1-2-5-4-6(5)3-1/h5-6H,1-4H2 INChIKey=JAPMJSVZDUYFKL-UHFFFAOYSA-N
HF/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1667 |
1.4673 |
0.0000 |
|
1.4153 |
0.0000 |
-0.4215 |
| C2 |
-0.9379 |
-1.3186 |
0.0000 |
|
-1.4627 |
0.0000 |
-0.6920 |
| C3 |
0.2899 |
0.6383 |
1.2418 |
|
0.6793 |
1.2418 |
0.1734 |
| C4 |
0.2899 |
0.6383 |
-1.2418 |
|
0.6793 |
-1.2418 |
0.1734 |
| C5 |
0.2899 |
-0.8217 |
0.7630 |
|
-0.7581 |
0.7630 |
0.4296 |
| C6 |
0.2899 |
-0.8217 |
-0.7630 |
|
-0.7581 |
-0.7630 |
0.4296 |
| H7 |
-1.1202 |
-2.3827 |
0.0000 |
|
-2.5423 |
0.0000 |
-0.6848 |
| H8 |
-1.8455 |
-0.7345 |
0.0000 |
|
-1.0469 |
0.0000 |
-1.6880 |
| H9 |
-1.2498 |
1.5836 |
0.0000 |
|
1.3398 |
0.0000 |
-1.5083 |
| H10 |
0.2523 |
2.4721 |
0.0000 |
|
2.4780 |
0.0000 |
-0.1853 |
| H11 |
-0.3544 |
0.8048 |
2.1053 |
|
0.7302 |
2.1053 |
-0.4901 |
| H12 |
-0.3544 |
0.8048 |
-2.1053 |
|
0.7302 |
-2.1053 |
-0.4901 |
| H13 |
1.3031 |
0.9183 |
-1.5363 |
|
1.1327 |
-1.5363 |
1.1217 |
| H14 |
1.3031 |
0.9183 |
1.5363 |
|
1.1327 |
1.5363 |
1.1217 |
| H15 |
0.8677 |
-1.5381 |
1.3239 |
|
-1.3620 |
1.3239 |
1.1241 |
| H16 |
0.8677 |
-1.5381 |
-1.3239 |
|
-1.3620 |
-1.3239 |
1.1241 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 2.8906 |
1.5613 |
1.5613 |
2.4556 |
2.4556 |
3.9663 |
2.7688 |
1.0893 |
1.0887 |
2.2150 |
2.2150 |
2.1959 |
2.1959 |
3.4431 |
3.4431 |
| C2 |
2.8906 |
| 2.6228 |
2.6228 |
1.5286 |
1.5286 |
1.0796 |
1.0794 |
2.9190 |
3.9731 |
3.0466 |
3.0466 |
3.5194 |
3.5194 |
2.2497 |
2.2497 |
| C3 |
1.5613 |
2.6228 |
| 2.4836 |
1.5366 |
2.4801 |
3.5577 |
2.8261 |
2.1923 |
2.2149 |
1.0902 |
3.4126 |
2.9703 |
1.0916 |
2.2533 |
3.4137 |
| C4 |
1.5613 |
2.6228 |
2.4836 |
| 2.4801 |
1.5366 |
3.5577 |
2.8261 |
2.1923 |
2.2149 |
3.4126 |
1.0902 |
1.0916 |
2.9703 |
3.4137 |
2.2533 |
| C5 |
2.4556 |
1.5286 |
1.5366 |
2.4801 |
|
1.5259 |
2.2377 |
2.2693 |
2.9561 |
3.3812 |
2.2052 |
3.3597 |
3.0563 |
2.1569 |
1.0778 |
2.2808 |
| C6 |
2.4556 |
1.5286 |
2.4801 |
1.5366 |
1.5259 |
| 2.2377 |
2.2693 |
2.9561 |
3.3812 |
3.3597 |
2.2052 |
2.1569 |
3.0563 |
2.2808 |
1.0778 |
| H7 |
3.9663 |
1.0796 |
3.5577 |
3.5577 |
2.2377 |
2.2377 |
| 1.8008 |
3.9685 |
5.0450 |
3.8960 |
3.8960 |
4.3737 |
4.3737 |
2.5334 |
2.5334 |
| H8 |
2.7688 |
1.0794 |
2.8261 |
2.8261 |
2.2693 |
2.2693 |
1.8008 |
| 2.3934 |
3.8318 |
3.0042 |
3.0042 |
3.8737 |
3.8737 |
3.1241 |
3.1241 |
| H9 |
1.0893 |
2.9190 |
2.1923 |
2.1923 |
2.9561 |
2.9561 |
3.9685 |
2.3934 |
| 1.7451 |
2.4167 |
2.4167 |
3.0529 |
3.0529 |
3.9977 |
3.9977 |
| H10 |
1.0887 |
3.9731 |
2.2149 |
2.2149 |
3.3812 |
3.3812 |
5.0450 |
3.8318 |
1.7451 |
| 2.7532 |
2.7532 |
2.4246 |
2.4246 |
4.2676 |
4.2676 |
| H11 |
2.2150 |
3.0466 |
1.0902 |
3.4126 |
2.2052 |
3.3597 |
3.8960 |
3.0042 |
2.4167 |
2.7532 |
| 4.2106 |
4.0027 |
1.7561 |
2.7556 |
4.3292 |
| H12 |
2.2150 |
3.0466 |
3.4126 |
1.0902 |
3.3597 |
2.2052 |
3.8960 |
3.0042 |
2.4167 |
2.7532 |
4.2106 |
| 1.7561 |
4.0027 |
4.3292 |
2.7556 |
| H13 |
2.1959 |
3.5194 |
2.9703 |
1.0916 |
3.0563 |
2.1569 |
4.3737 |
3.8737 |
3.0529 |
2.4246 |
4.0027 |
1.7561 |
| 3.0726 |
3.7953 |
2.5037 |
| H14 |
2.1959 |
3.5194 |
1.0916 |
2.9703 |
2.1569 |
3.0563 |
4.3737 |
3.8737 |
3.0529 |
2.4246 |
1.7561 |
4.0027 |
3.0726 |
| 2.5037 |
3.7953 |
| H15 |
3.4431 |
2.2497 |
2.2533 |
3.4137 |
1.0778 |
2.2808 |
2.5334 |
3.1241 |
3.9977 |
4.2676 |
2.7556 |
4.3292 |
3.7953 |
2.5037 |
| 2.6478 |
| H16 |
3.4431 |
2.2497 |
3.4137 |
2.2533 |
2.2808 |
1.0778 |
2.5334 |
3.1241 |
3.9977 |
4.2676 |
4.3292 |
2.7556 |
2.5037 |
3.7953 |
2.6478 |
|
Maximum atom distance is 5.0450Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
104.871 |
|
C1 |
C4 |
C6 |
104.871 |
|
C2 |
C5 |
C3 |
117.672 |
|
C2 |
C5 |
C6 |
60.057 |
|
C2 |
C6 |
C4 |
117.672 |
|
C2 |
C6 |
C5 |
60.057 |
|
C3 |
C1 |
C4 |
105.379 |
|
C3 |
C5 |
C6 |
108.156 |
|
C4 |
C6 |
C5 |
108.156 |
|
C5 |
C2 |
C6 |
59.887 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
112.091 |
|
C1 |
C3 |
H14 |
110.479 |
|
C1 |
C4 |
H12 |
112.091 |
|
C1 |
C4 |
H13 |
110.479 |
|
C2 |
C5 |
H15 |
118.318 |
|
C2 |
C6 |
H16 |
118.318 |
|
C3 |
C1 |
H9 |
110.334 |
|
C3 |
C1 |
H10 |
112.177 |
|
C3 |
C5 |
H15 |
117.993 |
|
C4 |
C1 |
H9 |
110.334 |
|
C4 |
C1 |
H10 |
112.177 |
|
C4 |
C6 |
H16 |
117.993 |
|
C5 |
C2 |
H7 |
117.131 |
|
C5 |
C2 |
H8 |
119.969 |
|
C5 |
C3 |
H11 |
113.074 |
|
C5 |
C3 |
H14 |
109.133 |
|
C5 |
C6 |
H16 |
121.361 |
|
C6 |
C2 |
H7 |
117.131 |
|
C6 |
C2 |
H8 |
119.969 |
|
C6 |
C4 |
H12 |
113.074 |
|
C6 |
C4 |
H13 |
109.133 |
|
C6 |
C5 |
H15 |
121.361 |
|
H7 |
C2 |
H8 |
113.043 |
|
H9 |
C1 |
H10 |
106.501 |
|
H11 |
C3 |
H14 |
107.197 |
|
H12 |
C4 |
H13 |
107.197 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.