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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

CID/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1789 1.4532 0.0000   0.0296 -0.1765 1.4532
C2 -0.9351 -1.2888 0.0000   0.1546 -0.9222 -1.2888
C3 0.2928 0.6313 1.2398   1.1743 0.4938 0.6313
C4 0.2928 0.6313 -1.2398   -1.2711 0.0838 0.6313
C5 0.2928 -0.8215 0.7609   0.7020 0.4146 -0.8215
C6 0.2928 -0.8215 -0.7609   -0.7988 0.1630 -0.8215
H7 -1.1369 -2.3510 0.0000   0.1880 -1.1213 -2.3510
H8 -1.8252 -0.6754 0.0000   0.3018 -1.8001 -0.6754
H9 -1.2674 1.5340 0.0000   0.2096 -1.2500 1.5340
H10 0.2267 2.4657 0.0000   -0.0375 0.2236 2.4657
H11 -0.3524 0.7905 2.1062   2.1354 0.0008 0.7905
H12 -0.3524 0.7905 -2.1062   -2.0189 -0.6958 0.7905
H13 1.3121 0.9167 -1.5152   -1.7114 1.0434 0.9167
H14 1.3121 0.9167 1.5152   1.2774 1.5446 0.9167
H15 0.8699 -1.5457 1.3156   1.1536 1.0755 -1.5457
H16 0.8699 -1.5457 -1.3156   -1.4413 0.6403 -1.5457
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 2.8444 1.5605 1.5605 2.4446 2.4446 3.9230 2.6910 1.0915 1.0907 2.2148 2.2148 2.1925 2.1925 3.4386 3.4386
C2 2.8444 2.5946 2.5946 1.5183 1.5183 1.0812 1.0810 2.8423 3.9302 3.0164 3.0164 3.4943 3.4943 2.2483 2.2483
C3 1.5605 2.5946 2.4796 1.5297 2.4725 3.5321 2.7804 2.1878 2.2151 1.0919 3.4113 2.9513 1.0937 2.2534 3.4062
C4 1.5605 2.5946 2.4796 2.4725 1.5297 3.5321 2.7804 2.1878 2.2151 3.4113 1.0919 1.0937 2.9513 3.4062 2.2534
C5 2.4446 1.5183 1.5297 2.4725 1.5217 2.2276 2.2553 2.9260 3.3748 2.1965 3.3518 3.0399 2.1516 1.0794 2.2735
C6 2.4446 1.5183 2.4725 1.5297 1.5217 2.2276 2.2553 2.9260 3.3748 3.3518 2.1965 2.1516 3.0399 2.2735 1.0794
H7 3.9230 1.0812 3.5321 3.5321 2.2276 2.2276 1.8115 3.8872 5.0061 3.8627 3.8627 4.3556 4.3556 2.5311 2.5311
H8 2.6910 1.0810 2.7804 2.7804 2.2553 2.2553 1.8115 2.2787 3.7520 2.9587 2.9587 3.8306 3.8306 3.1228 3.1228
H9 1.0915 2.8423 2.1878 2.1878 2.9260 2.9260 3.8872 2.2787 1.7609 2.4137 2.4137 3.0547 3.0547 3.9728 3.9728
H10 1.0907 3.9302 2.2151 2.2151 3.3748 3.3748 5.0061 3.7520 1.7609 2.7528 2.7528 2.4235 2.4235 4.2703 4.2703
H11 2.2148 3.0164 1.0919 3.4113 2.1965 3.3518 3.8627 2.9587 2.4137 2.7528 4.2123 3.9876 1.7708 2.7525 4.3197
H12 2.2148 3.0164 3.4113 1.0919 3.3518 2.1965 3.8627 2.9587 2.4137 2.7528 4.2123 1.7708 3.9876 4.3197 2.7525
H13 2.1925 3.4943 2.9513 1.0937 3.0399 2.1516 4.3556 3.8306 3.0547 2.4235 3.9876 1.7708 3.0305 3.7779 2.5097
H14 2.1925 3.4943 1.0937 2.9513 2.1516 3.0399 4.3556 3.8306 3.0547 2.4235 1.7708 3.9876 3.0305 2.5097 3.7779
H15 3.4386 2.2483 2.2534 3.4062 1.0794 2.2735 2.5311 3.1228 3.9728 4.2703 2.7525 4.3197 3.7779 2.5097 2.6312
H16 3.4386 2.2483 3.4062 2.2534 2.2735 1.0794 2.5311 3.1228 3.9728 4.2703 4.3197 2.7525 2.5097 3.7779 2.6312
Maximum atom distance is 5.0061Å 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 104.566 C1 C4 C6 104.566
C2 C5 C3 116.692 C2 C5 C6 59.925
C2 C6 C4 116.692 C2 C6 C5 59.925
C3 C1 C4 105.212 C3 C5 C6 108.245
C4 C6 C5 108.245 C5 C2 C6 60.151
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 112.024 C1 C3 H14 110.145
C1 C4 H12 112.024 C1 C4 H13 110.145
C2 C5 H15 118.911 C2 C6 H16 118.911
C3 C1 H9 109.903 C3 C1 H10 112.117
C3 C5 H15 118.441 C4 C1 H9 109.903
C4 C1 H10 112.117 C4 C6 H16 118.441
C5 C2 H7 116.957 C5 C2 H8 119.427
C5 C3 H11 112.758 C5 C3 H14 109.065
C5 C6 H16 120.925 C6 C2 H7 116.957
C6 C2 H8 119.427 C6 C4 H12 112.758
C6 C4 H13 109.065 C6 C5 H15 120.925
H7 C2 H8 113.816 H9 C1 H10 107.592
H11 C3 H14 108.229 H12 C4 H13 108.229

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