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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 C6H12 ((1r,3r)-1,3-dimethylcyclobutane)
1A' CS
1910171554
InChI=1S/C6H12/c1-5-3-6(2)4-5/h5-6H,3-4H2,1-2H3/t5-,6- INChIKey=WKHRDGKOKYBNDZ-IZLXSQMJSA-N
PBEPBE/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2518 |
0.0805 |
1.1010 |
|
1.1249 |
-0.1015 |
0.0805 |
| C2 |
0.2518 |
0.0805 |
-1.1010 |
|
-0.9689 |
0.5803 |
0.0805 |
| C3 |
-0.6745 |
0.7220 |
0.0000 |
|
-0.2089 |
-0.6413 |
0.7220 |
| C4 |
0.8656 |
-0.8680 |
0.0000 |
|
0.2680 |
0.8230 |
-0.8680 |
| C5 |
-0.8493 |
2.2426 |
0.0000 |
|
-0.2630 |
-0.8075 |
2.2426 |
| C6 |
0.2518 |
-2.2742 |
0.0000 |
|
0.0780 |
0.2394 |
-2.2742 |
| H7 |
0.9945 |
0.8089 |
1.4718 |
|
1.7074 |
0.4898 |
0.8089 |
| H8 |
-0.2431 |
-0.4040 |
1.9593 |
|
1.7877 |
-0.8379 |
-0.4040 |
| H9 |
0.9945 |
0.8089 |
-1.4718 |
|
-1.0916 |
1.4013 |
0.8089 |
| H10 |
-0.2431 |
-0.4040 |
-1.9593 |
|
-1.9383 |
0.3755 |
-0.4040 |
| H11 |
-1.6609 |
0.2239 |
0.0000 |
|
-0.5143 |
-1.5793 |
0.2239 |
| H12 |
1.9672 |
-0.9322 |
0.0000 |
|
0.6091 |
1.8705 |
-0.9322 |
| H13 |
0.1369 |
2.7425 |
0.0000 |
|
0.0424 |
0.1302 |
2.7425 |
| H14 |
-0.8524 |
-2.2195 |
0.0000 |
|
-0.2640 |
-0.8105 |
-2.2195 |
| H15 |
-1.4054 |
2.5771 |
-0.8949 |
|
-1.2861 |
-1.0592 |
2.5771 |
| H16 |
-1.4054 |
2.5771 |
0.8949 |
|
0.4157 |
-1.6134 |
2.5771 |
| H17 |
0.5672 |
-2.8396 |
-0.8958 |
|
-0.6761 |
0.8167 |
-2.8396 |
| H18 |
0.5672 |
-2.8396 |
0.8958 |
|
1.0274 |
0.2620 |
-2.8396 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
| 2.2020 |
1.5753 |
1.5775 |
2.6645 |
2.5994 |
1.1044 |
1.1029 |
2.7752 |
3.1377 |
2.2116 |
2.2760 |
2.8830 |
2.7787 |
3.6004 |
3.0036 |
3.5515 |
2.9442 |
| C2 |
2.2020 |
|
1.5753 |
1.5775 |
2.6645 |
2.5994 |
2.7752 |
3.1377 |
1.1044 |
1.1029 |
2.2116 |
2.2760 |
2.8830 |
2.7787 |
3.0036 |
3.6004 |
2.9442 |
3.5515 |
| C3 |
1.5753 |
1.5753 |
| 2.2135 |
1.5306 |
3.1361 |
2.2269 |
2.3006 |
2.2269 |
2.3006 |
1.1051 |
3.1168 |
2.1773 |
2.9468 |
2.1855 |
2.1855 |
3.8767 |
3.8767 |
| C4 |
1.5775 |
1.5775 |
2.2135 |
| 3.5519 |
1.5344 |
2.2349 |
2.2986 |
2.2349 |
2.2986 |
2.7523 |
1.1035 |
3.6832 |
2.1859 |
4.2221 |
4.2221 |
2.1860 |
2.1860 |
| C5 |
2.6645 |
2.6645 |
1.5306 |
3.5519 |
| 4.6491 |
2.7606 |
3.3483 |
2.7606 |
3.3483 |
2.1758 |
4.2440 |
1.1056 |
4.4621 |
1.1054 |
1.1054 |
5.3514 |
5.3514 |
| C6 |
2.5994 |
2.5994 |
3.1361 |
1.5344 |
4.6491 |
| 3.4962 |
2.7534 |
3.4962 |
2.7534 |
3.1462 |
2.1780 |
5.0180 |
1.1056 |
5.2040 |
5.2040 |
1.1053 |
1.1053 |
| H7 |
1.1044 |
2.7752 |
2.2269 |
2.2349 |
2.7606 |
3.4962 |
| 1.8002 |
2.9437 |
3.8439 |
3.0919 |
2.4787 |
2.5769 |
3.8404 |
3.8062 |
3.0362 |
4.3703 |
3.7183 |
| H8 |
1.1029 |
3.1377 |
2.3006 |
2.2986 |
3.3483 |
2.7534 |
1.8002 |
| 3.8439 |
3.9187 |
2.4987 |
3.0006 |
3.7261 |
2.7397 |
4.2877 |
3.3721 |
3.8393 |
2.7784 |
| H9 |
2.7752 |
1.1044 |
2.2269 |
2.2349 |
2.7606 |
3.4962 |
2.9437 |
3.8439 |
| 1.8002 |
3.0919 |
2.4787 |
2.5769 |
3.8404 |
3.0362 |
3.8062 |
3.7183 |
4.3703 |
| H10 |
3.1377 |
1.1029 |
2.3006 |
2.2986 |
3.3483 |
2.7534 |
3.8439 |
3.9187 |
1.8002 |
| 2.4987 |
3.0006 |
3.7261 |
2.7397 |
3.3721 |
4.2877 |
2.7784 |
3.8393 |
| H11 |
2.2116 |
2.2116 |
1.1051 |
2.7523 |
2.1758 |
3.1462 |
3.0919 |
2.4987 |
3.0919 |
2.4987 |
| 3.8078 |
3.0944 |
2.5736 |
2.5306 |
2.5306 |
3.8925 |
3.8925 |
| H12 |
2.2760 |
2.2760 |
3.1168 |
1.1035 |
4.2440 |
2.1780 |
2.4787 |
3.0006 |
2.4787 |
3.0006 |
3.8078 |
| 4.1052 |
3.0996 |
4.9487 |
4.9487 |
2.5299 |
2.5299 |
| H13 |
2.8830 |
2.8830 |
2.1773 |
3.6832 |
1.1056 |
5.0180 |
2.5769 |
3.7261 |
2.5769 |
3.7261 |
3.0944 |
4.1052 |
| 5.0596 |
1.7908 |
1.7908 |
5.6698 |
5.6698 |
| H14 |
2.7787 |
2.7787 |
2.9468 |
2.1859 |
4.4621 |
1.1056 |
3.8404 |
2.7397 |
3.8404 |
2.7397 |
2.5736 |
3.0996 |
5.0596 |
| 4.9105 |
4.9105 |
1.7895 |
1.7895 |
| H15 |
3.6004 |
3.0036 |
2.1855 |
4.2221 |
1.1054 |
5.2040 |
3.8062 |
4.2877 |
3.0362 |
3.3721 |
2.5306 |
4.9487 |
1.7908 |
4.9105 |
| 1.7898 |
5.7646 |
6.0364 |
| H16 |
3.0036 |
3.6004 |
2.1855 |
4.2221 |
1.1054 |
5.2040 |
3.0362 |
3.3721 |
3.8062 |
4.2877 |
2.5306 |
4.9487 |
1.7908 |
4.9105 |
1.7898 |
| 6.0364 |
5.7646 |
| H17 |
3.5515 |
2.9442 |
3.8767 |
2.1860 |
5.3514 |
1.1053 |
4.3703 |
3.8393 |
3.7183 |
2.7784 |
3.8925 |
2.5299 |
5.6698 |
1.7895 |
5.7646 |
6.0364 |
| 1.7916 |
| H18 |
2.9442 |
3.5515 |
3.8767 |
2.1860 |
5.3514 |
1.1053 |
3.7183 |
2.7784 |
4.3703 |
3.8393 |
3.8925 |
2.5299 |
5.6698 |
1.7895 |
6.0364 |
5.7646 |
1.7916 |
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Maximum atom distance is 6.0364Å
between atoms H15 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C2 |
88.677 |
|
C1 |
C3 |
C5 |
118.144 |
|
C1 |
C4 |
C2 |
88.526 |
|
C1 |
C4 |
C6 |
113.291 |
|
C2 |
C3 |
C5 |
118.144 |
|
C2 |
C4 |
C6 |
113.291 |
|
C3 |
C1 |
C4 |
89.187 |
|
C3 |
C2 |
C4 |
89.187 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H11 |
109.956 |
|
C1 |
C4 |
H12 |
115.050 |
|
C2 |
C3 |
H11 |
109.956 |
|
C2 |
C4 |
H12 |
115.050 |
|
C3 |
C1 |
H7 |
111.190 |
|
C3 |
C1 |
H8 |
117.319 |
|
C3 |
C2 |
H9 |
111.190 |
|
C3 |
C2 |
H10 |
117.319 |
|
C3 |
C5 |
H13 |
110.322 |
|
C3 |
C5 |
H15 |
110.978 |
|
C3 |
C5 |
H16 |
110.978 |
|
C4 |
C1 |
H7 |
111.671 |
|
C4 |
C1 |
H8 |
116.978 |
|
C4 |
C2 |
H9 |
111.671 |
|
C4 |
C2 |
H10 |
116.978 |
|
C4 |
C6 |
H14 |
110.741 |
|
C4 |
C6 |
H17 |
110.772 |
|
C4 |
C6 |
H18 |
110.772 |
|
C5 |
C3 |
H11 |
110.236 |
|
C6 |
C4 |
H12 |
110.243 |
|
H7 |
C1 |
H8 |
109.281 |
|
H9 |
C2 |
H10 |
109.281 |
|
H13 |
C5 |
H15 |
108.178 |
|
H13 |
C5 |
H16 |
108.178 |
|
H14 |
C6 |
H17 |
108.083 |
|
H14 |
C6 |
H18 |
108.083 |
|
H15 |
C5 |
H16 |
108.102 |
|
H17 |
C6 |
H18 |
108.287 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.