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 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

B3LYP/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1694 1.4516 0.0000   1.4021 0.0000 -0.4121
C2 -0.9213 -1.3033 0.0000   -1.4402 0.0000 -0.6880
C3 0.2858 0.6319 1.2278   0.6711 1.2278 0.1749
C4 0.2858 0.6319 -1.2278   0.6711 -1.2278 0.1749
C5 0.2858 -0.8133 0.7540   -0.7534 0.7540 0.4190
C6 0.2858 -0.8133 -0.7540   -0.7534 -0.7540 0.4190
H7 -1.1000 -2.3698 0.0000   -2.5215 0.0000 -0.6840
H8 -1.8271 -0.7105 0.0000   -1.0089 0.0000 -1.6808
H9 -1.2543 1.5573 0.0000   1.3230 0.0000 -1.4993
H10 0.2420 2.4604 0.0000   2.4660 0.0000 -0.1771
H11 -0.3550 0.8002 2.0956   0.7288 2.0956 -0.4851
H12 -0.3550 0.8002 -2.0956   0.7288 -2.0956 -0.4851
H13 1.3019 0.9113 -1.5172   1.1181 -1.5172 1.1293
H14 1.3019 0.9113 1.5172   1.1181 1.5172 1.1293
H15 0.8657 -1.5366 1.3111   -1.3683 1.3111 1.1127
H16 0.8657 -1.5366 -1.3111   -1.3683 -1.3111 1.1127
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 2.8557 1.5449 1.5449 2.4302 2.4302 3.9331 2.7245 1.0901 1.0895 2.2023 2.2023 2.1814 2.1814 3.4234 3.4234
C2 2.8557 2.5903 2.5903 1.5052 1.5052 1.0814 1.0825 2.8799 3.9394 3.0227 3.0227 3.4855 3.4855 2.2286 2.2286
C3 1.5449 2.5903 2.4557 1.5209 2.4529 3.5268 2.7881 2.1762 2.2030 1.0917 3.3888 2.9403 1.0928 2.2462 3.3889
C4 1.5449 2.5903 2.4557 2.4529 1.5209 3.5268 2.7881 2.1762 2.2030 3.3888 1.0917 1.0928 2.9403 3.3889 2.2462
C5 2.4302 1.5052 1.5209 2.4529 1.5081 2.2162 2.2457 2.9258 3.3598 2.1941 3.3368 3.0274 2.1422 1.0815 2.2636
C6 2.4302 1.5052 2.4529 1.5209 1.5081 2.2162 2.2457 2.9258 3.3598 3.3368 2.1941 2.1422 3.0274 2.2636 1.0815
H7 3.9331 1.0814 3.5268 3.5268 2.2162 2.2162 1.8116 3.9301 5.0132 3.8724 3.8724 4.3401 4.3401 2.5054 2.5054
H8 2.7245 1.0825 2.7881 2.7881 2.2457 2.2457 1.8116 2.3390 3.7863 2.9733 2.9733 3.8370 3.8370 3.1068 3.1068
H9 1.0901 2.8799 2.1762 2.1762 2.9258 2.9258 3.9301 2.3390 1.7477 2.4027 2.4027 3.0419 3.0419 3.9730 3.9730
H10 1.0895 3.9394 2.2030 2.2030 3.3598 3.3598 5.0132 3.7863 1.7477 2.7394 2.7394 2.4135 2.4135 4.2525 4.2525
H11 2.2023 3.0227 1.0917 3.3888 2.1941 3.3368 3.8724 2.9733 2.4027 2.7394 4.1911 3.9761 1.7585 2.7506 4.3077
H12 2.2023 3.0227 3.3888 1.0917 3.3368 2.1941 3.8724 2.9733 2.4027 2.7394 4.1911 1.7585 3.9761 4.3077 2.7506
H13 2.1814 3.4855 2.9403 1.0928 3.0274 2.1422 4.3401 3.8370 3.0419 2.4135 3.9761 1.7585 3.0343 3.7658 2.4949
H14 2.1814 3.4855 1.0928 2.9403 2.1422 3.0274 4.3401 3.8370 3.0419 2.4135 1.7585 3.9761 3.0343 2.4949 3.7658
H15 3.4234 2.2286 2.2462 3.3889 1.0815 2.2636 2.5054 3.1068 3.9730 4.2525 2.7506 4.3077 3.7658 2.4949 2.6222
H16 3.4234 2.2286 3.3889 2.2462 2.2636 1.0815 2.5054 3.1068 3.9730 4.2525 4.3077 2.7506 2.4949 3.7658 2.6222
Maximum atom distance is 5.0132Å 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 104.867 C1 C4 C6 104.867
C2 C5 C3 117.733 C2 C5 C6 59.938
C2 C6 C4 117.733 C2 C6 C5 59.938
C3 C1 C4 105.270 C3 C5 C6 108.152
C4 C6 C5 108.152 C5 C2 C6 60.124
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 112.147 C1 C3 H14 110.407
C1 C4 H12 112.147 C1 C4 H13 110.407
C2 C5 H15 118.058 C2 C6 H16 118.058
C3 C1 H9 110.160 C3 C1 H10 112.339
C3 C5 H15 118.357 C4 C1 H9 110.160
C4 C1 H10 112.339 C4 C6 H16 118.357
C5 C2 H7 116.971 C5 C2 H8 119.521
C5 C3 H11 113.210 C5 C3 H14 108.989
C5 C6 H16 121.004 C6 C2 H7 116.971
C6 C2 H8 119.521 C6 C4 H12 113.210
C6 C4 H13 108.989 C6 C5 H15 121.004
H7 C2 H8 113.693 H9 C1 H10 106.620
H11 C3 H14 107.214 H12 C4 H13 107.214

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