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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

B3LYPultrafine/cc-pVTZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9382   0.0000 0.0000 0.9382
C2 0.0000 1.2392 0.0000   0.0000 1.2392 0.0000
C3 1.0731 -0.6196 0.0000   1.0731 -0.6196 0.0000
C4 -1.0731 -0.6196 0.0000   -1.0731 -0.6196 0.0000
C5 0.0000 0.0000 -0.9382   0.0000 0.0000 -0.9382
H6 0.0000 0.0000 2.0267   0.0000 0.0000 2.0267
H7 0.0000 0.0000 -2.0267   0.0000 0.0000 -2.0267
H8 0.9015 1.8522 0.0000   0.9015 1.8522 0.0000
H9 -0.9015 1.8522 0.0000   -0.9015 1.8522 0.0000
H10 1.1533 -1.7068 0.0000   1.1533 -1.7068 0.0000
H11 2.0548 -0.1454 0.0000   2.0548 -0.1454 0.0000
H12 -2.0548 -0.1454 0.0000   -2.0548 -0.1454 0.0000
H13 -1.1533 -1.7068 0.0000   -1.1533 -1.7068 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5543 1.5543 1.5543 1.8764 1.0885 2.9649 2.2635 2.2635 2.2635 2.2635 2.2635 2.2635
C2 1.5543 2.1463 2.1463 1.5543 2.3755 2.3755 1.0902 1.0902 3.1637 2.4777 2.4777 3.1637
C3 1.5543 2.1463 2.1463 1.5543 2.3755 2.3755 2.4777 3.1637 1.0902 1.0902 3.1637 2.4777
C4 1.5543 2.1463 2.1463 1.5543 2.3755 2.3755 3.1637 2.4777 2.4777 3.1637 1.0902 1.0902
C5 1.8764 1.5543 1.5543 1.5543 2.9649 1.0885 2.2635 2.2635 2.2635 2.2635 2.2635 2.2635
H6 1.0885 2.3755 2.3755 2.3755 2.9649 4.0534 2.8898 2.8898 2.8898 2.8898 2.8898 2.8898
H7 2.9649 2.3755 2.3755 2.3755 1.0885 4.0534 2.8898 2.8898 2.8898 2.8898 2.8898 2.8898
H8 2.2635 1.0902 2.4777 3.1637 2.2635 2.8898 2.8898 1.8030 3.5679 2.3066 3.5679 4.1096
H9 2.2635 1.0902 3.1637 2.4777 2.2635 2.8898 2.8898 1.8030 4.1096 3.5679 2.3066 3.5679
H10 2.2635 3.1637 1.0902 2.4777 2.2635 2.8898 2.8898 3.5679 4.1096 1.8030 3.5679 2.3066
H11 2.2635 2.4777 1.0902 3.1637 2.2635 2.8898 2.8898 2.3066 3.5679 1.8030 4.1096 3.5679
H12 2.2635 2.4777 3.1637 1.0902 2.2635 2.8898 2.8898 3.5679 2.3066 3.5679 4.1096 1.8030
H13 2.2635 3.1637 2.4777 1.0902 2.2635 2.8898 2.8898 4.1096 3.5679 2.3066 3.5679 1.8030
Maximum atom distance is 4.1096Å 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 74.261 C1 C3 C5 74.261
C1 C4 C5 74.261 C2 C1 C3 87.332
C2 C1 C4 87.332 C2 C5 C3 87.332
C2 C5 C4 87.332 C3 C1 C4 87.332
C3 C5 C4 87.332
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.636 C1 C2 H9 116.636
C1 C3 H10 116.636 C1 C3 H11 116.636
C1 C4 H12 116.636 C1 C4 H13 116.636
C2 C1 H6 127.130 C2 C5 H7 127.130
C3 C1 H6 127.130 C3 C5 H7 127.130
C4 C1 H6 127.130 C4 C5 H7 127.130
C5 C2 H8 116.636 C5 C2 H9 116.636
C5 C3 H10 116.636 C5 C3 H11 116.636
C5 C4 H12 116.636 C5 C4 H13 116.636
H8 C2 H9 111.566 H10 C3 H11 111.566
H12 C4 H13 111.566

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