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Geometry for C5H8 (Bicyclo[1.1.1]pentane) 1A1' D3H

1910171554
InChI=1S/C5H8/c1-4-2-5(1)3-4/h4-5H,1-3H2 INChIKey=MKCBRYIXFFGIKN-UHFFFAOYSA-N

MP3=FULL/6-31G**


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9381   0.0000 0.0000 0.9381
C2 0.0000 1.2340 0.0000   0.0000 1.2340 0.0000
C3 1.0687 -0.6170 0.0000   1.0687 -0.6170 0.0000
C4 -1.0687 -0.6170 0.0000   -1.0687 -0.6170 0.0000
C5 0.0000 0.0000 -0.9381   0.0000 0.0000 -0.9381
H6 0.0000 0.0000 2.0231   0.0000 0.0000 2.0231
H7 0.0000 0.0000 -2.0231   0.0000 0.0000 -2.0231
H8 0.8996 1.8456 0.0000   0.8996 1.8456 0.0000
H9 -0.8996 1.8456 0.0000   -0.8996 1.8456 0.0000
H10 1.1485 -1.7019 0.0000   1.1485 -1.7019 0.0000
H11 2.0481 -0.1437 0.0000   2.0481 -0.1437 0.0000
H12 -2.0481 -0.1437 0.0000   -2.0481 -0.1437 0.0000
H13 -1.1485 -1.7019 0.0000   -1.1485 -1.7019 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5501 1.5501 1.5501 1.8763 1.0850 2.9612 2.2573 2.2573 2.2573 2.2573 2.2573 2.2573
C2 1.5501 2.1374 2.1374 1.5501 2.3698 2.3698 1.0878 1.0878 3.1526 2.4684 2.4684 3.1526
C3 1.5501 2.1374 2.1374 1.5501 2.3698 2.3698 2.4684 3.1526 1.0878 1.0878 3.1526 2.4684
C4 1.5501 2.1374 2.1374 1.5501 2.3698 2.3698 3.1526 2.4684 2.4684 3.1526 1.0878 1.0878
C5 1.8763 1.5501 1.5501 1.5501 2.9612 1.0850 2.2573 2.2573 2.2573 2.2573 2.2573 2.2573
H6 1.0850 2.3698 2.3698 2.3698 2.9612 4.0462 2.8824 2.8824 2.8824 2.8824 2.8824 2.8824
H7 2.9612 2.3698 2.3698 2.3698 1.0850 4.0462 2.8824 2.8824 2.8824 2.8824 2.8824 2.8824
H8 2.2573 1.0878 2.4684 3.1526 2.2573 2.8824 2.8824 1.7993 3.5562 2.2970 3.5562 4.0962
H9 2.2573 1.0878 3.1526 2.4684 2.2573 2.8824 2.8824 1.7993 4.0962 3.5562 2.2970 3.5562
H10 2.2573 3.1526 1.0878 2.4684 2.2573 2.8824 2.8824 3.5562 4.0962 1.7993 3.5562 2.2970
H11 2.2573 2.4684 1.0878 3.1526 2.2573 2.8824 2.8824 2.2970 3.5562 1.7993 4.0962 3.5562
H12 2.2573 2.4684 3.1526 1.0878 2.2573 2.8824 2.8824 3.5562 2.2970 3.5562 4.0962 1.7993
H13 2.2573 3.1526 2.4684 1.0878 2.2573 2.8824 2.8824 4.0962 3.5562 2.2970 3.5562 1.7993
Maximum atom distance is 4.0962Å between atoms H8 and H13.
picture of Bicyclo[1.1.1]pentane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C5 74.485 C1 C3 C5 74.485
C1 C4 C5 74.485 C2 C1 C3 87.169
C2 C1 C4 87.169 C2 C5 C3 87.169
C2 C5 C4 87.169 C3 C1 C4 87.169
C3 C5 C4 87.169
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.586 C1 C2 H9 116.586
C1 C3 H10 116.586 C1 C3 H11 116.586
C1 C4 H12 116.586 C1 C4 H13 116.586
C2 C1 H6 127.243 C2 C5 H7 127.243
C3 C1 H6 127.243 C3 C5 H7 127.243
C4 C1 H6 127.243 C4 C5 H7 127.243
C5 C2 H8 116.586 C5 C2 H9 116.586
C5 C3 H10 116.586 C5 C3 H11 116.586
C5 C4 H12 116.586 C5 C4 H13 116.586
H8 C2 H9 111.587 H10 C3 H11 111.587
H12 C4 H13 111.587

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