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Geometry for C4H6(CH3)2 (1,1-dimethylcyclobutane) 1A' CS

1910171554
InChI=1S/C6H12/c1-6(2)4-3-5-6/h3-5H2,1-2H3 INChIKey=OFZYBEBWCZBCPM-UHFFFAOYSA-N

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1066 0.4010 0.0000   0.3752 -0.1771 0.0000
C2 0.4127 -1.7341 0.0000   -1.6315 0.7182 0.0000
C3 -0.1066 -0.6860 1.1232   -0.6940 0.0187 1.1232
C4 -0.1066 -0.6860 -1.1232   -0.6940 0.0187 -1.1232
C5 1.1240 1.3068 0.0000   1.4879 0.8703 0.0000
C6 -1.2829 1.3770 0.0000   1.1235 -1.5099 0.0000
H7 1.3404 -2.2927 0.0000   -2.0138 1.7314 0.0000
H8 -0.3794 -2.4704 0.0000   -2.4983 0.0717 0.0000
H9 0.8868 -0.9592 1.4618   -0.7838 1.0451 1.4618
H10 0.8868 -0.9592 -1.4618   -0.7838 1.0451 -1.4618
H11 -0.9516 -1.3485 1.1437   -1.4978 -0.6932 1.1437
H12 -0.9516 -1.3485 -1.1437   -1.4978 -0.6932 -1.1437
H13 2.0488 0.7349 0.0000   1.0918 1.8830 0.0000
H14 -2.2369 0.8570 0.0000   0.4401 -2.3547 0.0000
H15 1.1323 1.9435 -0.8788   2.1156 0.7638 -0.8788
H16 1.1323 1.9435 0.8788   2.1156 0.7638 0.8788
H17 -1.2556 2.0140 0.8786   1.7550 -1.5978 0.8786
H18 -1.2556 2.0140 -0.8786   1.7550 -1.5978 -0.8786
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 2.1974 1.5630 1.5630 1.5281 1.5284 3.0577 2.8843 2.2303 2.2303 2.2545 2.2545 2.1812 2.1785 2.1649 2.1649 2.1666 2.1666
C2 2.1974 1.6216 1.6216 3.1231 3.5432 1.0829 1.0814 1.7211 1.7211 1.8215 1.8215 2.9619 3.7060 3.8490 3.8490 4.1957 4.1957
C3 1.5630 1.6216 2.2463 2.5976 2.6270 2.4365 2.1260 1.0846 2.7828 1.0739 2.5083 2.8154 2.8601 3.5295 2.9170 2.9445 3.5521
C4 1.5630 1.6216 2.2463 2.5976 2.6270 2.4365 2.1260 2.7828 1.0846 2.5083 1.0739 2.8154 2.8601 2.9170 3.5295 3.5521 2.9445
C5 1.5281 3.1231 2.5976 2.5976 2.4079 3.6060 4.0654 2.7070 2.7070 3.5590 3.5590 1.0874 3.3909 1.0852 1.0852 2.6333 2.6333
C6 1.5284 3.5432 2.6270 2.6270 2.4079 4.5109 3.9521 3.5075 3.5075 2.9742 2.9742 3.3930 1.0866 2.6318 2.6318 1.0856 1.0856
H7 3.0577 1.0829 2.4365 2.4365 3.6060 4.5109 1.7290 2.0300 2.0300 2.7300 2.7300 3.1093 4.7663 4.3313 4.3313 5.1048 5.1048
H8 2.8843 1.0814 2.1260 2.1260 4.0654 3.9521 1.7290 2.4544 2.4544 1.7012 1.7012 4.0212 3.8108 4.7476 4.7476 4.6529 4.6529
H9 2.2303 1.7211 1.0846 2.7828 2.7070 3.5075 2.0300 2.4544 2.9237 1.9060 3.2125 2.5213 3.8979 3.7369 2.9708 3.7108 4.3483
H10 2.2303 1.7211 2.7828 1.0846 2.7070 3.5075 2.0300 2.4544 2.9237 3.2125 1.9060 2.5213 3.8979 2.9708 3.7369 4.3483 3.7108
H11 2.2545 1.8215 1.0739 2.5083 3.5590 2.9742 2.7300 1.7012 1.9060 3.2125 2.2874 3.8277 2.7972 4.3898 3.9051 3.3866 3.9356
H12 2.2545 1.8215 2.5083 1.0739 3.5590 2.9742 2.7300 1.7012 3.2125 1.9060 2.2874 3.8277 2.7972 3.9051 4.3898 3.9356 3.3866
H13 2.1812 2.9619 2.8154 2.8154 1.0874 3.3930 3.1093 4.0212 2.5213 2.5213 3.8277 3.8277 4.2875 1.7530 1.7530 3.6507 3.6507
H14 2.1785 3.7060 2.8601 2.8601 3.3909 1.0866 4.7663 3.8108 3.8979 3.8979 2.7972 2.7972 4.2875 3.6475 3.6475 1.7532 1.7532
H15 2.1649 3.8490 3.5295 2.9170 1.0852 2.6318 4.3313 4.7476 3.7369 2.9708 4.3898 3.9051 1.7530 3.6475 1.7576 2.9657 2.3889
H16 2.1649 3.8490 2.9170 3.5295 1.0852 2.6318 4.3313 4.7476 2.9708 3.7369 3.9051 4.3898 1.7530 3.6475 1.7576 2.3889 2.9657
H17 2.1666 4.1957 2.9445 3.5521 2.6333 1.0856 5.1048 4.6529 3.7108 4.3483 3.3866 3.9356 3.6507 1.7532 2.9657 2.3889 1.7573
H18 2.1666 4.1957 3.5521 2.9445 2.6333 1.0856 5.1048 4.6529 4.3483 3.7108 3.9356 3.3866 3.6507 1.7532 2.3889 2.9657 1.7573
Maximum atom distance is 5.1048Å between atoms H7 and H17.
picture of 1,1-dimethylcyclobutane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C2 87.237 C1 C4 C2 87.237
C3 C1 C4 91.875 C3 C1 C5 114.347
C3 C1 C6 116.366 C3 C2 C4 87.674
C4 C1 C5 114.347 C4 C1 C6 116.366
C5 C1 C6 103.957
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H9 113.550 C1 C3 H11 116.278
C1 C4 H10 113.550 C1 C4 H12 116.278
C1 C5 H13 111.910 C1 C5 H15 110.728
C1 C5 H16 110.728 C1 C6 H14 111.720
C1 C6 H17 110.816 C1 C6 H18 110.816
C2 C3 H9 76.122 C2 C3 H11 82.329
C2 C4 H10 76.122 C2 C4 H12 82.329
C3 C2 H7 127.423 C3 C2 H8 101.858
C4 C2 H7 127.423 C4 C2 H8 101.858
H7 C2 H8 106.044 H9 C3 H11 124.014
H10 C4 H12 124.014 H13 C5 H15 107.581
H13 C5 H16 107.581 H14 C6 H17 107.632
H14 C6 H18 107.632 H15 C5 H16 108.153
H17 C6 H18 108.066

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