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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

B3PW91/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1768 1.4438 0.0000   0.0295 -0.1743 1.4438
C2 -0.9206 -1.2971 0.0000   0.1534 -0.9077 -1.2971
C3 0.2877 0.6315 1.2255   1.1604 0.4879 0.6315
C4 0.2877 0.6315 -1.2255   -1.2563 0.0794 0.6315
C5 0.2877 -0.8119 0.7541   0.6956 0.4093 -0.8119
C6 0.2877 -0.8119 -0.7541   -0.7915 0.1580 -0.8119
H7 -1.1037 -2.3669 0.0000   0.1840 -1.0883 -2.3669
H8 -1.8279 -0.6992 0.0000   0.3047 -1.8024 -0.6992
H9 -1.2665 1.5380 0.0000   0.2111 -1.2488 1.5380
H10 0.2232 2.4609 0.0000   -0.0372 0.2201 2.4609
H11 -0.3509 0.7997 2.0992   2.1283 0.0039 0.7997
H12 -0.3509 0.7997 -2.0992   -2.0114 -0.6958 0.7997
H13 1.3078 0.9151 -1.5096   -1.7064 1.0379 0.9151
H14 1.3078 0.9151 1.5096   1.2705 1.5411 0.9151
H15 0.8707 -1.5390 1.3114   1.1480 1.0771 -1.5390
H16 0.8707 -1.5390 -1.3114   -1.4382 0.6399 -1.5390
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 2.8400 1.5419 1.5419 2.4233 2.4233 3.9218 2.7053 1.0938 1.0930 2.2027 2.2027 2.1822 2.1822 3.4225 3.4225
C2 2.8400 2.5848 2.5848 1.5047 1.5047 1.0854 1.0866 2.8561 3.9282 3.0212 3.0212 3.4840 3.4840 2.2332 2.2332
C3 1.5419 2.5848 2.4510 1.5184 2.4499 3.5254 2.7836 2.1770 2.2029 1.0952 3.3897 2.9329 1.0962 2.2491 3.3892
C4 1.5419 2.5848 2.4510 2.4499 1.5184 3.5254 2.7836 2.1770 2.2029 3.3897 1.0952 1.0962 2.9329 3.3892 2.2491
C5 2.4233 1.5047 1.5184 2.4499 1.5082 2.2188 2.2488 2.9165 3.3592 2.1941 3.3386 3.0245 2.1433 1.0859 2.2661
C6 2.4233 1.5047 2.4499 1.5184 1.5082 2.2188 2.2488 2.9165 3.3592 3.3386 2.1941 2.1433 3.0245 2.2661 1.0859
H7 3.9218 1.0854 3.5254 3.5254 2.2188 2.2188 1.8182 3.9084 5.0069 3.8731 3.8731 4.3435 4.3435 2.5107 2.5107
H8 2.7053 1.0866 2.7836 2.7836 2.2488 2.2488 1.8182 2.3066 3.7674 2.9724 2.9724 3.8363 3.8363 3.1157 3.1157
H9 1.0938 2.8561 2.1770 2.1770 2.9165 2.9165 3.9084 2.3066 1.7524 2.4063 2.4063 3.0486 3.0486 3.9693 3.9693
H10 1.0930 3.9282 2.2029 2.2029 3.3592 3.3592 5.0069 3.7674 1.7524 2.7379 2.7379 2.4176 2.4176 4.2589 4.2589
H11 2.2027 3.0212 1.0952 3.3897 2.1941 3.3386 3.8731 2.9724 2.4063 2.7379 4.1984 3.9734 1.7641 2.7536 4.3121
H12 2.2027 3.0212 3.3897 1.0952 3.3386 2.1941 3.8731 2.9724 2.4063 2.7379 4.1984 1.7641 3.9734 4.3121 2.7536
H13 2.1822 3.4840 2.9329 1.0962 3.0245 2.1433 4.3435 3.8363 3.0486 2.4176 3.9734 1.7641 3.0192 3.7646 2.5006
H14 2.1822 3.4840 1.0962 2.9329 2.1433 3.0245 4.3435 3.8363 3.0486 2.4176 1.7641 3.9734 3.0192 2.5006 3.7646
H15 3.4225 2.2332 2.2491 3.3892 1.0859 2.2661 2.5107 3.1157 3.9693 4.2589 2.7536 4.3121 3.7646 2.5006 2.6228
H16 3.4225 2.2332 3.3892 2.2491 2.2661 1.0859 2.5107 3.1157 3.9693 4.2589 4.3121 2.7536 2.5006 3.7646 2.6228
Maximum atom distance is 5.0069Å 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 104.716 C1 C4 C6 104.716
C2 C5 C3 117.525 C2 C5 C6 59.922
C2 C6 C4 117.525 C2 C6 C5 59.922
C3 C1 C4 105.276 C3 C5 C6 108.087
C4 C6 C5 108.087 C5 C2 C6 60.156
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H11 112.182 C1 C3 H14 110.485
C1 C4 H12 112.182 C1 C4 H13 110.485
C2 C5 H15 118.191 C2 C6 H16 118.191
C3 C1 H9 110.212 C3 C1 H10 112.336
C3 C5 H15 118.501 C4 C1 H9 110.212
C4 C1 H10 112.336 C4 C6 H16 118.501
C5 C2 H7 116.957 C5 C2 H8 119.545
C5 C3 H11 113.184 C5 C3 H14 109.052
C5 C6 H16 120.879 C6 C2 H7 116.957
C6 C2 H8 119.545 C6 C4 H12 113.184
C6 C4 H13 109.052 C6 C5 H15 120.879
H7 C2 H8 113.669 H9 C1 H10 106.523
H11 C3 H14 107.221 H12 C4 H13 107.221

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