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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
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1818 |
1.4451 |
0.0000 |
|
1.3951 |
0.0000 |
-0.4185 |
| C2 |
-0.9214 |
-1.2989 |
0.0000 |
|
-1.4336 |
0.0000 |
-0.6937 |
| C3 |
0.2894 |
0.6332 |
1.2282 |
|
0.6724 |
1.2282 |
0.1806 |
| C4 |
0.2894 |
0.6332 |
-1.2282 |
|
0.6724 |
-1.2282 |
0.1806 |
| C5 |
0.2894 |
-0.8134 |
0.7553 |
|
-0.7542 |
0.7553 |
0.4201 |
| C6 |
0.2894 |
-0.8134 |
-0.7553 |
|
-0.7542 |
-0.7553 |
0.4201 |
| H7 |
-1.1058 |
-2.3687 |
0.0000 |
|
-2.5191 |
0.0000 |
-0.6984 |
| H8 |
-1.8286 |
-0.7004 |
0.0000 |
|
-0.9935 |
0.0000 |
-1.6874 |
| H9 |
-1.2725 |
1.5298 |
0.0000 |
|
1.2980 |
0.0000 |
-1.5082 |
| H10 |
0.2130 |
2.4647 |
0.0000 |
|
2.4660 |
0.0000 |
-0.1980 |
| H11 |
-0.3481 |
0.8009 |
2.1031 |
|
0.7322 |
2.1031 |
-0.4759 |
| H12 |
-0.3481 |
0.8009 |
-2.1031 |
|
0.7322 |
-2.1031 |
-0.4759 |
| H13 |
1.3102 |
0.9189 |
-1.5080 |
|
1.1232 |
-1.5080 |
1.1400 |
| H14 |
1.3102 |
0.9189 |
1.5080 |
|
1.1232 |
1.5080 |
1.1400 |
| H15 |
0.8715 |
-1.5401 |
1.3142 |
|
-1.3746 |
1.3142 |
1.1145 |
| H16 |
0.8715 |
-1.5401 |
-1.3142 |
|
-1.3746 |
-1.3142 |
1.1145 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
| 2.8420 |
1.5459 |
1.5459 |
2.4276 |
2.4276 |
3.9241 |
2.7047 |
1.0940 |
1.0934 |
2.2058 |
2.2058 |
2.1856 |
2.1856 |
3.4276 |
3.4276 |
| C2 |
2.8420 |
| 2.5899 |
2.5899 |
1.5074 |
1.5074 |
1.0855 |
1.0868 |
2.8504 |
3.9309 |
3.0267 |
3.0267 |
3.4890 |
3.4890 |
2.2361 |
2.2361 |
| C3 |
1.5459 |
2.5899 |
| 2.4564 |
1.5219 |
2.4549 |
3.5308 |
2.7880 |
2.1799 |
2.2065 |
1.0955 |
3.3959 |
2.9343 |
1.0963 |
2.2516 |
3.3950 |
| C4 |
1.5459 |
2.5899 |
2.4564 |
| 2.4549 |
1.5219 |
3.5308 |
2.7880 |
2.1799 |
2.2065 |
3.3959 |
1.0955 |
1.0963 |
2.9343 |
3.3950 |
2.2516 |
| C5 |
2.4276 |
1.5074 |
1.5219 |
2.4549 |
|
1.5105 |
2.2217 |
2.2514 |
2.9155 |
3.3648 |
2.1975 |
3.3440 |
3.0274 |
2.1470 |
1.0860 |
2.2693 |
| C6 |
2.4276 |
1.5074 |
2.4549 |
1.5219 |
1.5105 |
| 2.2217 |
2.2514 |
2.9155 |
3.3648 |
3.3440 |
2.1975 |
2.1470 |
3.0274 |
2.2693 |
1.0860 |
| H7 |
3.9241 |
1.0855 |
3.5308 |
3.5308 |
2.2217 |
2.2217 |
| 1.8181 |
3.9020 |
5.0101 |
3.8786 |
3.8786 |
4.3496 |
4.3496 |
2.5147 |
2.5147 |
| H8 |
2.7047 |
1.0868 |
2.7880 |
2.7880 |
2.2514 |
2.2514 |
1.8181 |
| 2.2985 |
3.7665 |
2.9781 |
2.9781 |
3.8403 |
3.8403 |
3.1182 |
3.1182 |
| H9 |
1.0940 |
2.8504 |
2.1799 |
2.1799 |
2.9155 |
2.9155 |
3.9020 |
2.2985 |
| 1.7552 |
2.4101 |
2.4101 |
3.0524 |
3.0524 |
3.9684 |
3.9684 |
| H10 |
1.0934 |
3.9309 |
2.2065 |
2.2065 |
3.3648 |
3.3648 |
5.0101 |
3.7665 |
1.7552 |
| 2.7397 |
2.7397 |
2.4222 |
2.4222 |
4.2661 |
4.2661 |
| H11 |
2.2058 |
3.0267 |
1.0955 |
3.3959 |
2.1975 |
3.3440 |
3.8786 |
2.9781 |
2.4101 |
2.7397 |
| 4.2062 |
3.9754 |
1.7658 |
2.7551 |
4.3181 |
| H12 |
2.2058 |
3.0267 |
3.3959 |
1.0955 |
3.3440 |
2.1975 |
3.8786 |
2.9781 |
2.4101 |
2.7397 |
4.2062 |
| 1.7658 |
3.9754 |
4.3181 |
2.7551 |
| H13 |
2.1856 |
3.4890 |
2.9343 |
1.0963 |
3.0274 |
2.1470 |
4.3496 |
3.8403 |
3.0524 |
2.4222 |
3.9754 |
1.7658 |
| 3.0159 |
3.7688 |
2.5054 |
| H14 |
2.1856 |
3.4890 |
1.0963 |
2.9343 |
2.1470 |
3.0274 |
4.3496 |
3.8403 |
3.0524 |
2.4222 |
1.7658 |
3.9754 |
3.0159 |
| 2.5054 |
3.7688 |
| H15 |
3.4276 |
2.2361 |
2.2516 |
3.3950 |
1.0860 |
2.2693 |
2.5147 |
3.1182 |
3.9684 |
4.2661 |
2.7551 |
4.3181 |
3.7688 |
2.5054 |
| 2.6285 |
| H16 |
3.4276 |
2.2361 |
3.3950 |
2.2516 |
2.2693 |
1.0860 |
2.5147 |
3.1182 |
3.9684 |
4.2661 |
4.3181 |
2.7551 |
2.5054 |
3.7688 |
2.6285 |
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Maximum atom distance is 5.0101Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
104.614 |
|
C1 |
C4 |
C6 |
104.614 |
|
C2 |
C5 |
C3 |
117.508 |
|
C2 |
C5 |
C6 |
59.932 |
|
C2 |
C6 |
C4 |
117.508 |
|
C2 |
C6 |
C5 |
59.932 |
|
C3 |
C1 |
C4 |
105.218 |
|
C3 |
C5 |
C6 |
108.105 |
|
C4 |
C6 |
C5 |
108.105 |
|
C5 |
C2 |
C6 |
60.136 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
112.131 |
|
C1 |
C3 |
H14 |
110.466 |
|
C1 |
C4 |
H12 |
112.131 |
|
C1 |
C4 |
H13 |
110.466 |
|
C2 |
C5 |
H15 |
118.220 |
|
C2 |
C6 |
H16 |
118.220 |
|
C3 |
C1 |
H9 |
110.153 |
|
C3 |
C1 |
H10 |
112.317 |
|
C3 |
C5 |
H15 |
118.431 |
|
C4 |
C1 |
H9 |
110.153 |
|
C4 |
C1 |
H10 |
112.317 |
|
C4 |
C6 |
H16 |
118.431 |
|
C5 |
C2 |
H7 |
116.991 |
|
C5 |
C2 |
H8 |
119.543 |
|
C5 |
C3 |
H11 |
113.186 |
|
C5 |
C3 |
H14 |
109.090 |
|
C5 |
C6 |
H16 |
120.976 |
|
C6 |
C2 |
H7 |
116.991 |
|
C6 |
C2 |
H8 |
119.543 |
|
C6 |
C4 |
H12 |
113.186 |
|
C6 |
C4 |
H13 |
109.090 |
|
C6 |
C5 |
H15 |
120.976 |
|
H7 |
C2 |
H8 |
113.638 |
|
H9 |
C1 |
H10 |
106.729 |
|
H11 |
C3 |
H14 |
107.348 |
|
H12 |
C4 |
H13 |
107.348 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.