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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/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1702 |
1.4487 |
0.0000 |
|
1.3994 |
0.0000 |
-0.4116 |
| C2 |
-0.9201 |
-1.2993 |
0.0000 |
|
-1.4356 |
0.0000 |
-0.6883 |
| C3 |
0.2856 |
0.6313 |
1.2249 |
|
0.6703 |
1.2249 |
0.1753 |
| C4 |
0.2856 |
0.6313 |
-1.2249 |
|
0.6703 |
-1.2249 |
0.1753 |
| C5 |
0.2856 |
-0.8126 |
0.7509 |
|
-0.7530 |
0.7509 |
0.4182 |
| C6 |
0.2856 |
-0.8126 |
-0.7509 |
|
-0.7530 |
-0.7509 |
0.4182 |
| H7 |
-1.0966 |
-2.3608 |
0.0000 |
|
-2.5116 |
0.0000 |
-0.6837 |
| H8 |
-1.8211 |
-0.7097 |
0.0000 |
|
-1.0060 |
0.0000 |
-1.6757 |
| H9 |
-1.2505 |
1.5512 |
0.0000 |
|
1.3187 |
0.0000 |
-1.4937 |
| H10 |
0.2385 |
2.4533 |
0.0000 |
|
2.4584 |
0.0000 |
-0.1777 |
| H11 |
-0.3496 |
0.7983 |
2.0903 |
|
0.7281 |
2.0903 |
-0.4790 |
| H12 |
-0.3496 |
0.7983 |
-2.0903 |
|
0.7281 |
-2.0903 |
-0.4790 |
| H13 |
1.2984 |
0.9089 |
-1.5081 |
|
1.1144 |
-1.5081 |
1.1269 |
| H14 |
1.2984 |
0.9089 |
1.5081 |
|
1.1144 |
1.5081 |
1.1269 |
| H15 |
0.8600 |
-1.5340 |
1.3053 |
|
-1.3675 |
1.3053 |
1.1059 |
| H16 |
0.8600 |
-1.5340 |
-1.3053 |
|
-1.3675 |
-1.3053 |
1.1059 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 2.8485 |
1.5415 |
1.5415 |
2.4260 |
2.4260 |
3.9205 |
2.7174 |
1.0851 |
1.0845 |
2.1965 |
2.1965 |
2.1732 |
2.1732 |
3.4150 |
3.4150 |
| C2 |
2.8485 |
| 2.5848 |
2.5848 |
1.5014 |
1.5014 |
1.0760 |
1.0768 |
2.8696 |
3.9274 |
3.0158 |
3.0158 |
3.4745 |
3.4745 |
2.2198 |
2.2198 |
| C3 |
1.5415 |
2.5848 |
| 2.4497 |
1.5197 |
2.4471 |
3.5161 |
2.7815 |
2.1693 |
2.1960 |
1.0864 |
3.3796 |
2.9278 |
1.0877 |
2.2417 |
3.3794 |
| C4 |
1.5415 |
2.5848 |
2.4497 |
| 2.4471 |
1.5197 |
3.5161 |
2.7815 |
2.1693 |
2.1960 |
3.3796 |
1.0864 |
1.0877 |
2.9278 |
3.3794 |
2.2417 |
| C5 |
2.4260 |
1.5014 |
1.5197 |
2.4471 |
|
1.5017 |
2.2070 |
2.2388 |
2.9173 |
3.3515 |
2.1892 |
3.3273 |
3.0154 |
2.1361 |
1.0760 |
2.2535 |
| C6 |
2.4260 |
1.5014 |
2.4471 |
1.5197 |
1.5017 |
| 2.2070 |
2.2388 |
2.9173 |
3.3515 |
3.3273 |
2.1892 |
2.1361 |
3.0154 |
2.2535 |
1.0760 |
| H7 |
3.9205 |
1.0760 |
3.5161 |
3.5161 |
2.2070 |
2.2070 |
| 1.8030 |
3.9150 |
4.9958 |
3.8610 |
3.8610 |
4.3245 |
4.3245 |
2.4931 |
2.4931 |
| H8 |
2.7174 |
1.0768 |
2.7815 |
2.7815 |
2.2388 |
2.2388 |
1.8030 |
| 2.3318 |
3.7745 |
2.9679 |
2.9679 |
3.8244 |
3.8244 |
3.0938 |
3.0938 |
| H9 |
1.0851 |
2.8696 |
2.1693 |
2.1693 |
2.9173 |
2.9173 |
3.9150 |
2.3318 |
| 1.7409 |
2.3974 |
2.3974 |
3.0305 |
3.0305 |
3.9594 |
3.9594 |
| H10 |
1.0845 |
3.9274 |
2.1960 |
2.1960 |
3.3515 |
3.3515 |
4.9958 |
3.7745 |
1.7409 |
| 2.7302 |
2.7302 |
2.4048 |
2.4048 |
4.2413 |
4.2413 |
| H11 |
2.1965 |
3.0158 |
1.0864 |
3.3796 |
2.1892 |
3.3273 |
3.8610 |
2.9679 |
2.3974 |
2.7302 |
| 4.1806 |
3.9594 |
1.7513 |
2.7422 |
4.2934 |
| H12 |
2.1965 |
3.0158 |
3.3796 |
1.0864 |
3.3273 |
2.1892 |
3.8610 |
2.9679 |
2.3974 |
2.7302 |
4.1806 |
| 1.7513 |
3.9594 |
4.2934 |
2.7422 |
| H13 |
2.1732 |
3.4745 |
2.9278 |
1.0877 |
3.0154 |
2.1361 |
4.3245 |
3.8244 |
3.0305 |
2.4048 |
3.9594 |
1.7513 |
| 3.0163 |
3.7517 |
2.4903 |
| H14 |
2.1732 |
3.4745 |
1.0877 |
2.9278 |
2.1361 |
3.0154 |
4.3245 |
3.8244 |
3.0305 |
2.4048 |
1.7513 |
3.9594 |
3.0163 |
| 2.4903 |
3.7517 |
| H15 |
3.4150 |
2.2198 |
2.2417 |
3.3794 |
1.0760 |
2.2535 |
2.4931 |
3.0938 |
3.9594 |
4.2413 |
2.7422 |
4.2934 |
3.7517 |
2.4903 |
| 2.6105 |
| H16 |
3.4150 |
2.2198 |
3.3794 |
2.2417 |
2.2535 |
1.0760 |
2.4931 |
3.0938 |
3.9594 |
4.2413 |
4.2934 |
2.7422 |
2.4903 |
3.7517 |
2.6105 |
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Maximum atom distance is 4.9958Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
104.834 |
|
C1 |
C4 |
C6 |
104.834 |
|
C2 |
C5 |
C3 |
117.643 |
|
C2 |
C5 |
C6 |
59.993 |
|
C2 |
C6 |
C4 |
117.643 |
|
C2 |
C6 |
C5 |
59.993 |
|
C3 |
C1 |
C4 |
105.232 |
|
C3 |
C5 |
C6 |
108.174 |
|
C4 |
C6 |
C5 |
108.174 |
|
C5 |
C2 |
C6 |
60.014 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
112.242 |
|
C1 |
C3 |
H14 |
110.297 |
|
C1 |
C4 |
H12 |
112.242 |
|
C1 |
C4 |
H13 |
110.297 |
|
C2 |
C5 |
H15 |
117.974 |
|
C2 |
C6 |
H16 |
117.974 |
|
C3 |
C1 |
H9 |
110.147 |
|
C3 |
C1 |
H10 |
112.319 |
|
C3 |
C5 |
H15 |
118.444 |
|
C4 |
C1 |
H9 |
110.147 |
|
C4 |
C1 |
H10 |
112.319 |
|
C4 |
C6 |
H16 |
118.444 |
|
C5 |
C2 |
H7 |
116.837 |
|
C5 |
C2 |
H8 |
119.633 |
|
C5 |
C3 |
H11 |
113.239 |
|
C5 |
C3 |
H14 |
108.890 |
|
C5 |
C6 |
H16 |
121.013 |
|
C6 |
C2 |
H7 |
116.837 |
|
C6 |
C2 |
H8 |
119.633 |
|
C6 |
C4 |
H12 |
113.239 |
|
C6 |
C4 |
H13 |
108.890 |
|
C6 |
C5 |
H15 |
121.013 |
|
H7 |
C2 |
H8 |
113.761 |
|
H9 |
C1 |
H10 |
106.722 |
|
H11 |
C3 |
H14 |
107.320 |
|
H12 |
C4 |
H13 |
107.320 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.