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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
Maximum atom distance is 6.0364Å between atoms H15 and H18.
picture of (1r,3r)-1,3-dimethylcyclobutane
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.