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Geometry for C5H8 (Spiropentane) 1A1 D2D

1910171554
InChI=1S/C5H8/c1-2-5(1)3-4-5/h1-4H2 INChIKey=OGNAOIGAPPSUMG-UHFFFAOYSA-N

B3LYP/3-21G*


Point group is D2d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0000   0.0000 0.0000 0.0000
C2 0.0000 0.7740 1.2762   1.2762 0.7740 0.0000
C3 0.0000 -0.7740 1.2762   1.2762 -0.7740 0.0000
C4 -0.7740 0.0000 -1.2762   -1.2762 0.0000 -0.7740
C5 0.7740 0.0000 -1.2762   -1.2762 0.0000 0.7740
H6 0.9172 1.2706 1.5732   1.5732 1.2706 0.9172
H7 -0.9172 1.2706 1.5732   1.5732 1.2706 -0.9172
H8 -0.9172 -1.2706 1.5732   1.5732 -1.2706 -0.9172
H9 0.9172 -1.2706 1.5732   1.5732 -1.2706 0.9172
H10 -1.2706 -0.9172 -1.5732   -1.5732 -0.9172 -1.2706
H11 -1.2706 0.9172 -1.5732   -1.5732 0.9172 -1.2706
H12 1.2706 0.9172 -1.5732   -1.5732 0.9172 1.2706
H13 1.2706 -0.9172 -1.5732   -1.5732 -0.9172 1.2706
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.4926 1.4926 1.4926 1.4926 2.2205 2.2205 2.2205 2.2205 2.2205 2.2205 2.2205 2.2205
C2 1.4926 1.5481 2.7773 2.7773 1.0845 1.0845 2.2605 2.2605 3.5488 3.1232 3.1232 3.5488
C3 1.4926 1.5481 2.7773 2.7773 2.2605 2.2605 1.0845 1.0845 3.1232 3.5488 3.5488 3.1232
C4 1.4926 2.7773 2.7773 1.5481 3.5488 3.1232 3.1232 3.5488 1.0845 1.0845 2.2605 2.2605
C5 1.4926 2.7773 2.7773 1.5481 3.1232 3.5488 3.5488 3.1232 2.2605 2.2605 1.0845 1.0845
H6 2.2205 1.0845 2.2605 3.5488 3.1232 1.8344 3.1341 2.5411 4.4128 3.8486 3.1859 3.8486
H7 2.2205 1.0845 2.2605 3.1232 3.5488 1.8344 2.5411 3.1341 3.8486 3.1859 3.8486 4.4128
H8 2.2205 2.2605 1.0845 3.1232 3.5488 3.1341 2.5411 1.8344 3.1859 3.8486 4.4128 3.8486
H9 2.2205 2.2605 1.0845 3.5488 3.1232 2.5411 3.1341 1.8344 3.8486 4.4128 3.8486 3.1859
H10 2.2205 3.5488 3.1232 1.0845 2.2605 4.4128 3.8486 3.1859 3.8486 1.8344 3.1341 2.5411
H11 2.2205 3.1232 3.5488 1.0845 2.2605 3.8486 3.1859 3.8486 4.4128 1.8344 2.5411 3.1341
H12 2.2205 3.1232 3.5488 2.2605 1.0845 3.1859 3.8486 4.4128 3.8486 3.1341 2.5411 1.8344
H13 2.2205 3.5488 3.1232 2.2605 1.0845 3.8486 4.4128 3.8486 3.1859 2.5411 3.1341 1.8344
Maximum atom distance is 4.4128Å between atoms H6 and H10.
picture of Spiropentane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 58.763 C1 C3 C2 58.763
C1 C4 C5 58.763 C1 C5 C4 58.763
C2 C1 C3 62.475 C2 C1 C4 136.976
C2 C1 C5 136.976 C3 C1 C4 136.976
C3 C1 C5 136.976 C4 C1 C5 62.475
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 118.139 C1 C2 H7 118.139
C1 C3 H8 118.139 C1 C3 H9 118.139
C1 C4 H10 118.139 C1 C4 H11 118.139
C1 C5 H12 118.139 C1 C5 H13 118.139
C2 C3 H8 117.249 C2 C3 H9 117.249
C3 C2 H6 117.249 C3 C2 H7 117.249
C4 C5 H12 117.249 C4 C5 H13 117.249
C5 C4 H10 117.249 C5 C4 H11 117.249
H6 C2 H7 115.513 H8 C3 H9 115.513
H10 C4 H11 115.513 H12 C5 H13 115.513

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