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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

MP2/6-31G(2df,p)


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 0.7629 1.2660   1.2660 0.7629 0.0000
C3 0.0000 -0.7629 1.2660   1.2660 -0.7629 0.0000
C4 -0.7629 0.0000 -1.2660   -1.2660 0.0000 -0.7629
C5 0.7629 0.0000 -1.2660   -1.2660 0.0000 0.7629
H6 0.9132 1.2618 1.5665   1.5665 1.2618 0.9132
H7 -0.9132 1.2618 1.5665   1.5665 1.2618 -0.9132
H8 -0.9132 -1.2618 1.5665   1.5665 -1.2618 -0.9132
H9 0.9132 -1.2618 1.5665   1.5665 -1.2618 0.9132
H10 -1.2618 -0.9132 -1.5665   -1.5665 -0.9132 -1.2618
H11 -1.2618 0.9132 -1.5665   -1.5665 0.9132 -1.2618
H12 1.2618 0.9132 -1.5665   -1.5665 0.9132 1.2618
H13 1.2618 -0.9132 -1.5665   -1.5665 -0.9132 1.2618
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.4781 1.4781 1.4781 1.4781 2.2091 2.2091 2.2091 2.2091 2.2091 2.2091 2.2091 2.2091
C2 1.4781 1.5258 2.7523 2.7523 1.0831 1.0831 2.2414 2.2414 3.5248 3.1045 3.1045 3.5248
C3 1.4781 1.5258 2.7523 2.7523 2.2414 2.2414 1.0831 1.0831 3.1045 3.5248 3.5248 3.1045
C4 1.4781 2.7523 2.7523 1.5258 3.5248 3.1045 3.1045 3.5248 1.0831 1.0831 2.2414 2.2414
C5 1.4781 2.7523 2.7523 1.5258 3.1045 3.5248 3.5248 3.1045 2.2414 2.2414 1.0831 1.0831
H6 2.2091 1.0831 2.2414 3.5248 3.1045 1.8265 3.1152 2.5236 4.3906 3.8298 3.1715 3.8298
H7 2.2091 1.0831 2.2414 3.1045 3.5248 1.8265 2.5236 3.1152 3.8298 3.1715 3.8298 4.3906
H8 2.2091 2.2414 1.0831 3.1045 3.5248 3.1152 2.5236 1.8265 3.1715 3.8298 4.3906 3.8298
H9 2.2091 2.2414 1.0831 3.5248 3.1045 2.5236 3.1152 1.8265 3.8298 4.3906 3.8298 3.1715
H10 2.2091 3.5248 3.1045 1.0831 2.2414 4.3906 3.8298 3.1715 3.8298 1.8265 3.1152 2.5236
H11 2.2091 3.1045 3.5248 1.0831 2.2414 3.8298 3.1715 3.8298 4.3906 1.8265 2.5236 3.1152
H12 2.2091 3.1045 3.5248 2.2414 1.0831 3.1715 3.8298 4.3906 3.8298 3.1152 2.5236 1.8265
H13 2.2091 3.5248 3.1045 2.2414 1.0831 3.8298 4.3906 3.8298 3.1715 2.5236 3.1152 1.8265
Maximum atom distance is 4.3906Å 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 58.927 C1 C3 C2 58.927
C1 C4 C5 58.927 C1 C5 C4 58.927
C2 C1 C3 62.146 C2 C1 C4 137.190
C2 C1 C5 137.190 C3 C1 C4 137.190
C3 C1 C5 137.190 C4 C1 C5 62.146
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 118.382 C1 C2 H7 118.382
C1 C3 H8 118.382 C1 C3 H9 118.382
C1 C4 H10 118.382 C1 C4 H11 118.382
C1 C5 H12 118.382 C1 C5 H13 118.382
C2 C3 H8 117.428 C2 C3 H9 117.428
C3 C2 H6 117.428 C3 C2 H7 117.428
C4 C5 H12 117.428 C4 C5 H13 117.428
C5 C4 H10 117.428 C5 C4 H11 117.428
H6 C2 H7 114.944 H8 C3 H9 114.944
H10 C4 H11 114.944 H12 C5 H13 114.944

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