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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

PBEPBE/6-311G*


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9424   0.0000 0.0000 0.9424
C2 0.0000 1.2422 0.0000   -0.0737 1.2400 0.0000
C3 1.0757 -0.6211 0.0000   1.1107 -0.5561 0.0000
C4 -1.0757 -0.6211 0.0000   -1.0370 -0.6839 0.0000
C5 0.0000 0.0000 -0.9424   0.0000 0.0000 -0.9424
H6 0.0000 0.0000 2.0435   0.0000 0.0000 2.0435
H7 0.0000 0.0000 -2.0435   0.0000 0.0000 -2.0435
H8 0.9112 1.8621 0.0000   0.7991 1.9130 0.0000
H9 -0.9112 1.8621 0.0000   -1.0202 1.8048 0.0000
H10 1.1570 -1.7202 0.0000   1.2571 -1.6485 0.0000
H11 2.0683 -0.1419 0.0000   2.0731 -0.0189 0.0000
H12 -2.0683 -0.1419 0.0000   -2.0562 -0.2644 0.0000
H13 -1.1570 -1.7202 0.0000   -1.0529 -1.7859 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5592 1.5592 1.5592 1.8848 1.1010 2.9859 2.2773 2.2773 2.2773 2.2773 2.2773 2.2773
C2 1.5592 2.1515 2.1515 1.5592 2.3914 2.3914 1.1021 1.1021 3.1803 2.4887 2.4887 3.1803
C3 1.5592 2.1515 2.1515 1.5592 2.3914 2.3914 2.4887 3.1803 1.1021 1.1022 3.1803 2.4887
C4 1.5592 2.1515 2.1515 1.5592 2.3914 2.3914 3.1803 2.4887 2.4887 3.1803 1.1022 1.1021
C5 1.8848 1.5592 1.5592 1.5592 2.9859 1.1010 2.2773 2.2773 2.2773 2.2773 2.2773 2.2773
H6 1.1010 2.3914 2.3914 2.3914 2.9859 4.0869 2.9109 2.9109 2.9109 2.9109 2.9109 2.9109
H7 2.9859 2.3914 2.3914 2.3914 1.1010 4.0869 2.9109 2.9109 2.9109 2.9109 2.9109 2.9109
H8 2.2773 1.1021 2.4887 3.1803 2.2773 2.9109 2.9109 1.8225 3.5908 2.3141 3.5908 4.1366
H9 2.2773 1.1021 3.1803 2.4887 2.2773 2.9109 2.9109 1.8225 4.1366 3.5908 2.3141 3.5908
H10 2.2773 3.1803 1.1021 2.4887 2.2773 2.9109 2.9109 3.5908 4.1366 1.8225 3.5908 2.3141
H11 2.2773 2.4887 1.1022 3.1803 2.2773 2.9109 2.9109 2.3141 3.5908 1.8225 4.1366 3.5908
H12 2.2773 2.4887 3.1803 1.1022 2.2773 2.9109 2.9109 3.5908 2.3141 3.5908 4.1366 1.8225
H13 2.2773 3.1803 2.4887 1.1021 2.2773 2.9109 2.9109 4.1366 3.5908 2.3141 3.5908 1.8225
Maximum atom distance is 4.1366Å 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 74.374 C1 C3 C5 74.374
C1 C4 C5 74.374 C2 C1 C3 87.250
C2 C1 C4 87.250 C2 C5 C3 87.250
C2 C5 C4 87.250 C3 C1 C4 87.250
C3 C5 C4 87.250
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.624 C1 C2 H9 116.624
C1 C3 H10 116.624 C1 C3 H11 116.624
C1 C4 H12 116.624 C1 C4 H13 116.624
C2 C1 H6 127.187 C2 C5 H7 127.187
C3 C1 H6 127.187 C3 C5 H7 127.187
C4 C1 H6 127.187 C4 C5 H7 127.187
C5 C2 H8 116.624 C5 C2 H9 116.624
C5 C3 H10 116.624 C5 C3 H11 116.624
C5 C4 H12 116.624 C5 C4 H13 116.624
H8 C2 H9 111.541 H10 C3 H11 111.541
H12 C4 H13 111.541

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