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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

MP3=FULL/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1852 1.4398 0.0000   0.0306 -0.1826 1.4398
C2 -0.9216 -1.2923 0.0000   0.1524 -0.9089 -1.2923
C3 0.2905 0.6323 1.2262   1.1612 0.4892 0.6323
C4 0.2905 0.6323 -1.2262   -1.2573 0.0838 0.6323
C5 0.2905 -0.8125 0.7543   0.6959 0.4112 -0.8125
C6 0.2905 -0.8125 -0.7543   -0.7919 0.1618 -0.8125
H7 -1.1096 -2.3557 0.0000   0.1834 -1.0943 -2.3557
H8 -1.8194 -0.6894 0.0000   0.3008 -1.7944 -0.6894
H9 -1.2720 1.5137 0.0000   0.2103 -1.2545 1.5137
H10 0.2023 2.4568 0.0000   -0.0334 0.1995 2.4568
H11 -0.3438 0.7973 2.0975   2.1254 0.0077 0.7973
H12 -0.3438 0.7973 -2.0975   -2.0118 -0.6858 0.7973
H13 1.3082 0.9168 -1.4989   -1.6946 1.0424 0.9168
H14 1.3082 0.9168 1.4989   1.2620 1.5380 0.9168
H15 0.8690 -1.5378 1.3077   1.1461 1.0733 -1.5378
H16 0.8690 -1.5378 -1.3077   -1.4334 0.6409 -1.5378
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 2.8296 1.5433 1.5433 2.4225 2.4225 3.9065 2.6841 1.0894 1.0883 2.1994 2.1994 2.1796 2.1796 3.4187 3.4187
C2 2.8296 2.5839 2.5839 1.5061 1.5061 1.0799 1.0815 2.8278 3.9140 3.0165 3.0165 3.4783 3.4783 2.2309 2.2309
C3 1.5433 2.5839 2.4523 1.5199 2.4514 3.5202 2.7753 2.1730 2.2000 1.0903 3.3876 2.9228 1.0914 2.2473 3.3859
C4 1.5433 2.5839 2.4523 2.4514 1.5199 3.5202 2.7753 2.1730 2.2000 3.3876 1.0903 1.0914 2.9228 3.3859 2.2473
C5 2.4225 1.5061 1.5199 2.4514 1.5085 2.2160 2.2441 2.9020 3.3564 2.1904 3.3356 3.0171 2.1403 1.0802 2.2611
C6 2.4225 1.5061 2.4514 1.5199 1.5085 2.2160 2.2441 2.9020 3.3564 3.3356 2.1904 2.1403 3.0171 2.2611 1.0802
H7 3.9065 1.0799 3.5202 3.5202 2.2160 2.2160 1.8112 3.8728 4.9881 3.8636 3.8636 4.3361 4.3361 2.5088 2.5088
H8 2.6841 1.0815 2.7753 2.7753 2.2441 2.2441 1.8112 2.2701 3.7398 2.9643 2.9643 3.8221 3.8221 3.1077 3.1077
H9 1.0894 2.8278 2.1730 2.1730 2.9020 2.9020 3.8728 2.2701 1.7502 2.4030 2.4030 3.0431 3.0431 3.9504 3.9504
H10 1.0883 3.9140 2.2000 2.2000 3.3564 3.3564 4.9881 3.7398 1.7502 2.7298 2.7298 2.4170 2.4170 4.2558 4.2558
H11 2.1994 3.0165 1.0903 3.3876 2.1904 3.3356 3.8636 2.9643 2.4030 2.7298 4.1949 3.9595 1.7611 2.7472 4.3033
H12 2.1994 3.0165 3.3876 1.0903 3.3356 2.1904 3.8636 2.9643 2.4030 2.7298 4.1949 1.7611 3.9595 4.3033 2.7472
H13 2.1796 3.4783 2.9228 1.0914 3.0171 2.1403 4.3361 3.8221 3.0431 2.4170 3.9595 1.7611 2.9979 3.7543 2.5008
H14 2.1796 3.4783 1.0914 2.9228 2.1403 3.0171 4.3361 3.8221 3.0431 2.4170 1.7611 3.9595 2.9979 2.5008 3.7543
H15 3.4187 2.2309 2.2473 3.3859 1.0802 2.2611 2.5088 3.1077 3.9504 4.2558 2.7472 4.3033 3.7543 2.5008 2.6155
H16 3.4187 2.2309 3.3859 2.2473 2.2611 1.0802 2.5088 3.1077 3.9504 4.2558 4.3033 2.7472 2.5008 3.7543 2.6155
Maximum atom distance is 4.9881Å between atoms H7 and H10.
picture of Bicyclo[3.1.0]hexane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C5 104.520 C1 C4 C6 104.520
C2 C5 C3 117.276 C2 C5 C6 59.947
C2 C6 C4 117.276 C2 C6 C5 59.947
C3 C1 C4 105.215 C3 C5 C6 108.087
C4 C6 C5 108.087 C5 C2 C6 60.107
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 112.114 C1 C3 H14 110.464
C1 C4 H12 112.114 C1 C4 H13 110.464
C2 C5 H15 118.279 C2 C6 H16 118.279
C3 C1 H9 110.060 C3 C1 H10 112.286
C3 C5 H15 118.626 C4 C1 H9 110.060
C4 C1 H10 112.286 C4 C6 H16 118.626
C5 C2 H7 116.985 C5 C2 H8 119.378
C5 C3 H11 113.076 C5 C3 H14 108.989
C5 C6 H16 120.820 C6 C2 H7 116.985
C6 C2 H8 119.378 C6 C4 H12 113.076
C6 C4 H13 108.989 C6 C5 H15 120.820
H7 C2 H8 113.857 H9 C1 H10 106.967
H11 C3 H14 107.655 H12 C4 H13 107.655

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