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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
B3LYP/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1774 |
1.4555 |
0.0000 |
|
1.4049 |
0.0000 |
-0.4195 |
| C2 |
-0.9351 |
-1.2948 |
0.0000 |
|
-1.4336 |
0.0000 |
-0.7041 |
| C3 |
0.2922 |
0.6327 |
1.2391 |
|
0.6728 |
1.2391 |
0.1816 |
| C4 |
0.2922 |
0.6327 |
-1.2391 |
|
0.6728 |
-1.2391 |
0.1816 |
| C5 |
0.2922 |
-0.8213 |
0.7623 |
|
-0.7605 |
0.7623 |
0.4261 |
| C6 |
0.2922 |
-0.8213 |
-0.7623 |
|
-0.7605 |
-0.7623 |
0.4261 |
| H7 |
-1.1304 |
-2.3623 |
0.0000 |
|
-2.5187 |
0.0000 |
-0.7172 |
| H8 |
-1.8314 |
-0.6831 |
0.0000 |
|
-0.9813 |
0.0000 |
-1.6905 |
| H9 |
-1.2694 |
1.5414 |
0.0000 |
|
1.3061 |
0.0000 |
-1.5104 |
| H10 |
0.2315 |
2.4706 |
0.0000 |
|
2.4743 |
0.0000 |
-0.1871 |
| H11 |
-0.3554 |
0.7957 |
2.1083 |
|
0.7246 |
2.1083 |
-0.4841 |
| H12 |
-0.3554 |
0.7957 |
-2.1083 |
|
0.7246 |
-2.1083 |
-0.4841 |
| H13 |
1.3148 |
0.9182 |
-1.5178 |
|
1.1261 |
-1.5178 |
1.1417 |
| H14 |
1.3148 |
0.9182 |
1.5178 |
|
1.1261 |
1.5178 |
1.1417 |
| H15 |
0.8719 |
-1.5471 |
1.3205 |
|
-1.3785 |
1.3205 |
1.1196 |
| H16 |
0.8719 |
-1.5471 |
-1.3205 |
|
-1.3785 |
-1.3205 |
1.1196 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 2.8528 |
1.5597 |
1.5597 |
2.4465 |
2.4465 |
3.9349 |
2.7036 |
1.0954 |
1.0944 |
2.2163 |
2.2163 |
2.1952 |
2.1952 |
3.4439 |
3.4439 |
| C2 |
2.8528 |
| 2.5994 |
2.5994 |
1.5204 |
1.5204 |
1.0852 |
1.0852 |
2.8559 |
3.9420 |
3.0251 |
3.0251 |
3.5019 |
3.5019 |
2.2523 |
2.2523 |
| C3 |
1.5597 |
2.5994 |
| 2.4781 |
1.5302 |
2.4738 |
3.5396 |
2.7886 |
2.1907 |
2.2174 |
1.0961 |
3.4133 |
2.9543 |
1.0977 |
2.2571 |
3.4117 |
| C4 |
1.5597 |
2.5994 |
2.4781 |
| 2.4738 |
1.5302 |
3.5396 |
2.7886 |
2.1907 |
2.2174 |
3.4133 |
1.0961 |
1.0977 |
2.9543 |
3.4117 |
2.2571 |
| C5 |
2.4465 |
1.5204 |
1.5302 |
2.4738 |
|
1.5247 |
2.2314 |
2.2605 |
2.9329 |
3.3796 |
2.2013 |
3.3577 |
3.0448 |
2.1546 |
1.0837 |
2.2806 |
| C6 |
2.4465 |
1.5204 |
2.4738 |
1.5302 |
1.5247 |
| 2.2314 |
2.2605 |
2.9329 |
3.3796 |
3.3577 |
2.2013 |
2.1546 |
3.0448 |
2.2806 |
1.0837 |
| H7 |
3.9349 |
1.0852 |
3.5396 |
3.5396 |
2.2314 |
2.2314 |
| 1.8196 |
3.9061 |
5.0211 |
3.8753 |
3.8753 |
4.3640 |
4.3640 |
2.5333 |
2.5333 |
| H8 |
2.7036 |
1.0852 |
2.7886 |
2.7886 |
2.2605 |
2.2605 |
1.8196 |
| 2.2944 |
3.7685 |
2.9682 |
2.9682 |
3.8427 |
3.8427 |
3.1302 |
3.1302 |
| H9 |
1.0954 |
2.8559 |
2.1907 |
2.1907 |
2.9329 |
2.9329 |
3.9061 |
2.2944 |
| 1.7652 |
2.4158 |
2.4158 |
3.0611 |
3.0611 |
3.9835 |
3.9835 |
| H10 |
1.0944 |
3.9420 |
2.2174 |
2.2174 |
3.3796 |
3.3796 |
5.0211 |
3.7685 |
1.7652 |
| 2.7558 |
2.7558 |
2.4264 |
2.4264 |
4.2774 |
4.2774 |
| H11 |
2.2163 |
3.0251 |
1.0961 |
3.4133 |
2.2013 |
3.3577 |
3.8753 |
2.9682 |
2.4158 |
2.7558 |
| 4.2165 |
3.9941 |
1.7757 |
2.7596 |
4.3303 |
| H12 |
2.2163 |
3.0251 |
3.4133 |
1.0961 |
3.3577 |
2.2013 |
3.8753 |
2.9682 |
2.4158 |
2.7558 |
4.2165 |
| 1.7757 |
3.9941 |
4.3303 |
2.7596 |
| H13 |
2.1952 |
3.5019 |
2.9543 |
1.0977 |
3.0448 |
2.1546 |
4.3640 |
3.8427 |
3.0611 |
2.4264 |
3.9941 |
1.7757 |
| 3.0357 |
3.7855 |
2.5125 |
| H14 |
2.1952 |
3.5019 |
1.0977 |
2.9543 |
2.1546 |
3.0448 |
4.3640 |
3.8427 |
3.0611 |
2.4264 |
1.7757 |
3.9941 |
3.0357 |
| 2.5125 |
3.7855 |
| H15 |
3.4439 |
2.2523 |
2.2571 |
3.4117 |
1.0837 |
2.2806 |
2.5333 |
3.1302 |
3.9835 |
4.2774 |
2.7596 |
4.3303 |
3.7855 |
2.5125 |
| 2.6410 |
| H16 |
3.4439 |
2.2523 |
3.4117 |
2.2571 |
2.2806 |
1.0837 |
2.5333 |
3.1302 |
3.9835 |
4.2774 |
4.3303 |
2.7596 |
2.5125 |
3.7855 |
2.6410 |
|
Maximum atom distance is 5.0211Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
104.699 |
|
C1 |
C4 |
C6 |
104.699 |
|
C2 |
C5 |
C3 |
116.882 |
|
C2 |
C5 |
C6 |
59.907 |
|
C2 |
C6 |
C4 |
116.882 |
|
C2 |
C6 |
C5 |
59.907 |
|
C3 |
C1 |
C4 |
105.203 |
|
C3 |
C5 |
C6 |
108.153 |
|
C4 |
C6 |
C5 |
108.153 |
|
C5 |
C2 |
C6 |
60.187 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
111.946 |
|
C1 |
C3 |
H14 |
110.184 |
|
C1 |
C4 |
H12 |
111.946 |
|
C1 |
C4 |
H13 |
110.184 |
|
C2 |
C5 |
H15 |
118.784 |
|
C2 |
C6 |
H16 |
118.784 |
|
C3 |
C1 |
H9 |
109.967 |
|
C3 |
C1 |
H10 |
112.139 |
|
C3 |
C5 |
H15 |
118.420 |
|
C4 |
C1 |
H9 |
109.967 |
|
C4 |
C1 |
H10 |
112.139 |
|
C4 |
C6 |
H16 |
118.420 |
|
C5 |
C2 |
H7 |
116.848 |
|
C5 |
C2 |
H8 |
119.418 |
|
C5 |
C3 |
H11 |
112.851 |
|
C5 |
C3 |
H14 |
109.039 |
|
C5 |
C6 |
H16 |
121.001 |
|
C6 |
C2 |
H7 |
116.848 |
|
C6 |
C2 |
H8 |
119.418 |
|
C6 |
C4 |
H12 |
112.851 |
|
C6 |
C4 |
H13 |
109.039 |
|
C6 |
C5 |
H15 |
121.001 |
|
H7 |
C2 |
H8 |
113.945 |
|
H9 |
C1 |
H10 |
107.438 |
|
H11 |
C3 |
H14 |
108.078 |
|
H12 |
C4 |
H13 |
108.078 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.