return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

B1B95/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2588 0.0873 1.0825   1.1077 -0.1086 0.0873
C2 0.2588 0.0873 -1.0825   -0.9388 0.5978 0.0873
C3 -0.6647 0.7093 0.0000   -0.2169 -0.6283 0.7093
C4 0.8564 -0.8559 0.0000   0.2795 0.8095 -0.8559
C5 -0.8687 2.2126 0.0000   -0.2835 -0.8211 2.2126
C6 0.2588 -2.2555 0.0000   0.0844 0.2446 -2.2555
H7 0.9922 0.8109 1.4503   1.6947 0.4646 0.8109
H8 -0.2223 -0.3874 1.9411   1.7623 -0.8435 -0.3874
H9 0.9922 0.8109 -1.4503   -1.0471 1.4111 0.8109
H10 -0.2223 -0.3874 -1.9411   -1.9074 0.4233 -0.3874
H11 -1.6376 0.2066 0.0000   -0.5344 -1.5479 0.2066
H12 1.9476 -0.9235 0.0000   0.6355 1.8410 -0.9235
H13 0.0951 2.7318 0.0000   0.0310 0.0899 2.7318
H14 -0.8354 -2.2137 0.0000   -0.2726 -0.7897 -2.2137
H15 -1.4253 2.5367 -0.8847   -1.3014 -1.0586 2.5367
H16 -1.4253 2.5367 0.8847   0.3711 -1.6360 2.5367
H17 0.5725 -2.8161 -0.8857   -0.6504 0.8302 -2.8161
H18 0.5725 -2.8161 0.8857   1.0240 0.2521 -2.8161
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 2.1649 1.5529 1.5551 2.6382 2.5807 1.0940 1.0927 2.7343 3.0982 2.1868 2.2462 2.8622 2.7683 3.5645 2.9791 3.5216 2.9269
C2 2.1649 1.5529 1.5551 2.6382 2.5807 2.7343 3.0982 1.0940 1.0927 2.1868 2.2462 2.8622 2.7683 2.9791 3.5645 2.9269 3.5216
C3 1.5529 1.5529 2.1826 1.5171 3.1053 2.2043 2.2730 2.2043 2.2730 1.0950 3.0806 2.1605 2.9280 2.1681 2.1681 3.8397 3.8397
C4 1.5551 1.5551 2.1826 3.5202 1.5218 2.2136 2.2696 2.2136 2.2696 2.7109 1.0933 3.6676 2.1694 4.1832 4.1832 2.1697 2.1697
C5 2.6382 2.6382 1.5171 3.5202 4.6081 2.7442 3.3084 2.7442 3.3084 2.1483 4.2150 1.0948 4.4265 1.0944 1.0944 5.3056 5.3056
C6 2.5807 2.5807 3.1053 1.5218 4.6081 3.4705 2.7366 3.4705 2.7366 3.1078 2.1508 4.9899 1.0950 5.1560 5.1560 1.0942 1.0942
H7 1.0940 2.7343 2.2043 2.2136 2.7442 3.4705 1.7753 2.9006 3.7964 3.0633 2.4545 2.5686 3.8200 3.7782 3.0237 4.3346 3.6946
H8 1.0927 3.0982 2.2730 2.2696 3.3084 2.7366 1.7753 3.7964 3.8822 2.4747 2.9603 3.6875 2.7348 4.2406 3.3338 3.8107 2.7648
H9 2.7343 1.0940 2.2043 2.2136 2.7442 3.4705 2.9006 3.7964 1.7753 3.0633 2.4545 2.5686 3.8200 3.0237 3.7782 3.6946 4.3346
H10 3.0982 1.0927 2.2730 2.2696 3.3084 2.7366 3.7964 3.8822 1.7753 2.4747 2.9603 3.6875 2.7348 3.3338 4.2406 2.7648 3.8107
H11 2.1868 2.1868 1.0950 2.7109 2.1483 3.1078 3.0633 2.4747 3.0633 2.4747 3.7591 3.0625 2.5498 2.5014 2.5014 3.8478 3.8478
H12 2.2462 2.2462 3.0806 1.0933 4.2150 2.1508 2.4545 2.9603 2.4545 2.9603 3.7591 4.0979 3.0675 4.9125 4.9125 2.5014 2.5014
H13 2.8622 2.8622 2.1605 3.6676 1.0948 4.9899 2.5686 3.6875 2.5686 3.6875 3.0625 4.0979 5.0323 1.7699 1.7699 5.6384 5.6384
H14 2.7683 2.7683 2.9280 2.1694 4.4265 1.0950 3.8200 2.7348 3.8200 2.7348 2.5498 3.0675 5.0323 4.8680 4.8680 1.7691 1.7691
H15 3.5645 2.9791 2.1681 4.1832 1.0944 5.1560 3.7782 4.2406 3.0237 3.3338 2.5014 4.9125 1.7699 4.8680 1.7694 5.7135 5.9815
H16 2.9791 3.5645 2.1681 4.1832 1.0944 5.1560 3.0237 3.3338 3.7782 4.2406 2.5014 4.9125 1.7699 4.8680 1.7694 5.9815 5.7135
H17 3.5216 2.9269 3.8397 2.1697 5.3056 1.0942 4.3346 3.8107 3.6946 2.7648 3.8478 2.5014 5.6384 1.7691 5.7135 5.9815 1.7714
H18 2.9269 3.5216 3.8397 2.1697 5.3056 1.0942 3.6946 2.7648 4.3346 3.8107 3.8478 2.5014 5.6384 1.7691 5.9815 5.7135 1.7714
Maximum atom distance is 5.9815Å 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 88.384 C1 C3 C5 118.481
C1 C4 C2 88.224 C1 C4 C6 114.006
C2 C3 C5 118.481 C2 C4 C6 114.006
C3 C1 C4 89.213 C3 C2 C4 89.213
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 110.149 C1 C4 H12 114.903
C2 C3 H11 110.149 C2 C4 H12 114.903
C3 C1 H7 111.595 C3 C1 H8 117.385
C3 C2 H9 111.595 C3 C2 H10 117.385
C3 C5 H13 110.585 C3 C5 H15 111.215
C3 C5 H16 111.215 C4 C1 H7 112.184
C4 C1 H8 116.917 C4 C2 H9 112.184
C4 C2 H10 116.917 C4 C6 H14 110.939
C4 C6 H17 111.015 C4 C6 H18 111.015
C5 C3 H11 109.598 C6 C4 H12 109.576
H7 C1 H8 108.558 H9 C2 H10 108.558
H13 C5 H15 107.901 H13 C5 H16 107.901
H14 C6 H17 107.821 H14 C6 H18 107.821
H15 C5 H16 107.881 H17 C6 H18 108.091

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.