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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

HF/TZVP


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9347   0.0000 0.0000 0.9347
C2 0.0000 1.2315 0.0000   0.8770 0.8646 0.0000
C3 1.0665 -0.6158 0.0000   -1.1873 0.3271 0.0000
C4 -1.0665 -0.6158 0.0000   0.3103 -1.1918 0.0000
C5 0.0000 0.0000 -0.9347   0.0000 0.0000 -0.9347
H6 0.0000 0.0000 2.0161   0.0000 0.0000 2.0161
H7 0.0000 0.0000 -2.0161   0.0000 0.0000 -2.0161
H8 0.8941 1.8438 0.0000   0.6852 1.9312 0.0000
H9 -0.8941 1.8438 0.0000   1.9407 0.6578 0.0000
H10 1.1497 -1.6962 0.0000   -2.0151 -0.3722 0.0000
H11 2.0438 -0.1476 0.0000   -1.5400 1.3518 0.0000
H12 -2.0438 -0.1476 0.0000   1.3298 -1.5590 0.0000
H13 -1.1497 -1.6962 0.0000   -0.4006 -2.0096 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5461 1.5461 1.5461 1.8695 1.0813 2.9508 2.2523 2.2523 2.2523 2.2523 2.2523 2.2523
C2 1.5461 2.1331 2.1331 1.5461 2.3624 2.3624 1.0836 1.0836 3.1454 2.4656 2.4656 3.1454
C3 1.5461 2.1331 2.1331 1.5461 2.3624 2.3624 2.4656 3.1454 1.0836 1.0836 3.1454 2.4656
C4 1.5461 2.1331 2.1331 1.5461 2.3624 2.3624 3.1454 2.4656 2.4656 3.1454 1.0836 1.0836
C5 1.8695 1.5461 1.5461 1.5461 2.9508 1.0813 2.2523 2.2523 2.2523 2.2523 2.2523 2.2523
H6 1.0813 2.3624 2.3624 2.3624 2.9508 4.0321 2.8746 2.8746 2.8746 2.8746 2.8746 2.8746
H7 2.9508 2.3624 2.3624 2.3624 1.0813 4.0321 2.8746 2.8746 2.8746 2.8746 2.8746 2.8746
H8 2.2523 1.0836 2.4656 3.1454 2.2523 2.8746 2.8746 1.7882 3.5492 2.2994 3.5492 4.0876
H9 2.2523 1.0836 3.1454 2.4656 2.2523 2.8746 2.8746 1.7882 4.0876 3.5492 2.2994 3.5492
H10 2.2523 3.1454 1.0836 2.4656 2.2523 2.8746 2.8746 3.5492 4.0876 1.7882 3.5492 2.2994
H11 2.2523 2.4656 1.0836 3.1454 2.2523 2.8746 2.8746 2.2994 3.5492 1.7882 4.0876 3.5492
H12 2.2523 2.4656 3.1454 1.0836 2.2523 2.8746 2.8746 3.5492 2.2994 3.5492 4.0876 1.7882
H13 2.2523 3.1454 2.4656 1.0836 2.2523 2.8746 2.8746 4.0876 3.5492 2.2994 3.5492 1.7882
Maximum atom distance is 4.0876Å between atoms H11 and H12.
picture of Bicyclo[1.1.1]pentane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C5 74.399 C1 C3 C5 74.399
C1 C4 C5 74.399 C2 C1 C3 87.232
C2 C1 C4 87.232 C2 C5 C3 87.232
C2 C5 C4 87.232 C3 C1 C4 87.232
C3 C5 C4 87.232
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.747 C1 C2 H9 116.747
C1 C3 H10 116.747 C1 C3 H11 116.747
C1 C4 H12 116.747 C1 C4 H13 116.747
C2 C1 H6 127.199 C2 C5 H7 127.199
C3 C1 H6 127.199 C3 C5 H7 127.199
C4 C1 H6 127.199 C4 C5 H7 127.199
C5 C2 H8 116.747 C5 C2 H9 116.747
C5 C3 H10 116.747 C5 C3 H11 116.747
C5 C4 H12 116.747 C5 C4 H13 116.747
H8 C2 H9 111.193 H10 C3 H11 111.193
H12 C4 H13 111.193

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