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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

MP2/CEP-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1853 1.4561 0.0000   1.4059 0.0000 -0.4216
C2 -0.9373 -1.3053 0.0000   -1.4414 0.0000 -0.7105
C3 0.2941 0.6385 1.2385   0.6781 1.2385 0.1853
C4 0.2941 0.6385 -1.2385   0.6781 -1.2385 0.1853
C5 0.2941 -0.8205 0.7635   -0.7612 0.7635 0.4247
C6 0.2941 -0.8205 -0.7635   -0.7612 -0.7635 0.4247
H7 -1.1184 -2.3883 0.0000   -2.5394 0.0000 -0.7116
H8 -1.8523 -0.6991 0.0000   -0.9934 0.0000 -1.7126
H9 -1.2861 1.5435 0.0000   1.3116 0.0000 -1.5219
H10 0.2223 2.4833 0.0000   2.4862 0.0000 -0.1880
H11 -0.3548 0.8006 2.1203   0.7316 2.1203 -0.4813
H12 -0.3548 0.8006 -2.1203   0.7316 -2.1203 -0.4813
H13 1.3254 0.9265 -1.5193   1.1313 -1.5193 1.1555
H14 1.3254 0.9265 1.5193   1.1313 1.5193 1.1555
H15 0.8856 -1.5572 1.3228   -1.3909 1.3228 1.1290
H16 0.8856 -1.5572 -1.3228   -1.3909 -1.3228 1.1290
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 2.8619 1.5594 1.5594 2.4486 2.4486 3.9560 2.7246 1.1043 1.1052 2.2258 2.2258 2.2070 2.2070 3.4607 3.4607
C2 2.8619 2.6131 2.6131 1.5278 1.5278 1.0980 1.0977 2.8701 3.9621 3.0446 3.0446 3.5226 3.5226 2.2663 2.2663
C3 1.5594 2.6131 2.4769 1.5344 2.4772 3.5624 2.8160 2.2022 2.2231 1.1068 3.4247 2.9584 1.1070 2.2756 3.4251
C4 1.5594 2.6131 2.4769 2.4772 1.5344 3.5624 2.8160 2.2022 2.2231 3.4247 1.1068 1.1070 2.9584 3.4251 2.2756
C5 2.4486 1.5278 1.5344 2.4772 1.5271 2.2441 2.2814 2.9442 3.3917 2.2113 3.3713 3.0540 2.1649 1.0980 2.2903
C6 2.4486 1.5278 2.4772 1.5344 1.5271 2.2441 2.2814 2.9442 3.3917 3.3713 2.2113 2.1649 3.0540 2.2903 1.0980
H7 3.9560 1.0980 3.5624 3.5624 2.2441 2.2441 1.8417 3.9353 5.0527 3.9048 3.9048 4.3896 4.3896 2.5410 2.5410
H8 2.7246 1.0977 2.8160 2.8160 2.2814 2.2814 1.8417 2.3129 3.7989 2.9979 2.9979 3.8792 3.8792 3.1595 3.1595
H9 1.1043 2.8701 2.2022 2.2022 2.9442 2.9442 3.9353 2.3129 1.7773 2.4321 2.4321 3.0837 3.0837 4.0101 4.0101
H10 1.1052 3.9621 2.2231 2.2231 3.3917 3.3917 5.0527 3.7989 1.7773 2.7677 2.7677 2.4390 2.4390 4.3030 4.3030
H11 2.2258 3.0446 1.1068 3.4247 2.2113 3.3713 3.9048 2.9979 2.4321 2.7677 4.2406 4.0107 1.7888 2.7810 4.3535
H12 2.2258 3.0446 3.4247 1.1068 3.3713 2.2113 3.9048 2.9979 2.4321 2.7677 4.2406 1.7888 4.0107 4.3535 2.7810
H13 2.2070 3.5226 2.9584 1.1070 3.0540 2.1649 4.3896 3.8792 3.0837 2.4390 4.0107 1.7888 3.0387 3.8000 2.5300
H14 2.2070 3.5226 1.1070 2.9584 2.1649 3.0540 4.3896 3.8792 3.0837 2.4390 1.7888 4.0107 3.0387 2.5300 3.8000
H15 3.4607 2.2663 2.2756 3.4251 1.0980 2.2903 2.5410 3.1595 4.0101 4.3030 2.7810 4.3535 3.8000 2.5300 2.6456
H16 3.4607 2.2663 3.4251 2.2756 2.2903 1.0980 2.5410 3.1595 4.0101 4.3030 4.3535 2.7810 2.5300 3.8000 2.6456
Maximum atom distance is 5.0527Å 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 104.636 C1 C4 C6 104.636
C2 C5 C3 117.157 C2 C5 C6 60.016
C2 C6 C4 117.157 C2 C6 C5 60.016
C3 C1 C4 105.153 C3 C5 C6 108.030
C4 C6 C5 108.030 C5 C2 C6 59.968
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 112.076 C1 C3 H14 110.579
C1 C4 H12 112.076 C1 C4 H13 110.579
C2 C5 H15 118.415 C2 C6 H16 118.415
C3 C1 H9 110.360 C3 C1 H10 111.958
C3 C5 H15 118.711 C4 C1 H9 110.360
C4 C1 H10 111.958 C4 C6 H16 118.711
C5 C2 H7 116.485 C5 C2 H8 119.775
C5 C3 H11 112.696 C5 C3 H14 109.020
C5 C6 H16 120.624 C6 C2 H7 116.485
C6 C2 H8 119.775 C6 C4 H12 112.696
C6 C4 H13 109.020 C6 C5 H15 120.624
H7 C2 H8 114.028 H9 C1 H10 107.101
H11 C3 H14 107.813 H12 C4 H13 107.813

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