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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

HF/CEP-121G


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 0.7726 1.2817   1.2817 0.7310 -0.2501
C3 0.0000 -0.7726 1.2817   1.2817 -0.7310 0.2501
C4 -0.7726 0.0000 -1.2817   -1.2817 -0.2501 -0.7310
C5 0.7726 0.0000 -1.2817   -1.2817 0.2501 0.7310
H6 0.9047 1.2728 1.5823   1.5823 1.4971 0.4440
H7 -0.9047 1.2728 1.5823   1.5823 0.9115 -1.2680
H8 -0.9047 -1.2728 1.5823   1.5823 -1.4971 -0.4440
H9 0.9047 -1.2728 1.5823   1.5823 -0.9115 1.2680
H10 -1.2728 -0.9047 -1.5823   -1.5823 -1.2680 -0.9115
H11 -1.2728 0.9047 -1.5823   -1.5823 0.4440 -1.4971
H12 1.2728 0.9047 -1.5823   -1.5823 1.2680 0.9115
H13 1.2728 -0.9047 -1.5823   -1.5823 -0.4440 1.4971
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.4966 1.4966 1.4966 1.4966 2.2231 2.2231 2.2231 2.2231 2.2231 2.2231 2.2231 2.2231
C2 1.4966 1.5452 2.7866 2.7866 1.0766 1.0766 2.2567 2.2567 3.5547 3.1369 3.1369 3.5547
C3 1.4966 1.5452 2.7866 2.7866 2.2567 2.2567 1.0766 1.0766 3.1369 3.5547 3.5547 3.1369
C4 1.4966 2.7866 2.7866 1.5452 3.5547 3.1369 3.1369 3.5547 1.0766 1.0766 2.2567 2.2567
C5 1.4966 2.7866 2.7866 1.5452 3.1369 3.5547 3.5547 3.1369 2.2567 2.2567 1.0766 1.0766
H6 2.2231 1.0766 2.2567 3.5547 3.1369 1.8094 3.1232 2.5456 4.4156 3.8590 3.2072 3.8590
H7 2.2231 1.0766 2.2567 3.1369 3.5547 1.8094 2.5456 3.1232 3.8590 3.2072 3.8590 4.4156
H8 2.2231 2.2567 1.0766 3.1369 3.5547 3.1232 2.5456 1.8094 3.2072 3.8590 4.4156 3.8590
H9 2.2231 2.2567 1.0766 3.5547 3.1369 2.5456 3.1232 1.8094 3.8590 4.4156 3.8590 3.2072
H10 2.2231 3.5547 3.1369 1.0766 2.2567 4.4156 3.8590 3.2072 3.8590 1.8094 3.1232 2.5456
H11 2.2231 3.1369 3.5547 1.0766 2.2567 3.8590 3.2072 3.8590 4.4156 1.8094 2.5456 3.1232
H12 2.2231 3.1369 3.5547 2.2567 1.0766 3.2072 3.8590 4.4156 3.8590 3.1232 2.5456 1.8094
H13 2.2231 3.5547 3.1369 2.2567 1.0766 3.8590 4.4156 3.8590 3.2072 2.5456 3.1232 1.8094
Maximum atom distance is 4.4156Å 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 58.918 C1 C3 C2 58.918
C1 C4 C5 58.918 C1 C5 C4 58.918
C2 C1 C3 62.163 C2 C1 C4 137.179
C2 C1 C5 137.179 C3 C1 C4 137.179
C3 C1 C5 137.179 C4 C1 C5 62.163
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 118.619 C1 C2 H7 118.619
C1 C3 H8 118.619 C1 C3 H9 118.619
C1 C4 H10 118.619 C1 C4 H11 118.619
C1 C5 H12 118.619 C1 C5 H13 118.619
C2 C3 H8 117.685 C2 C3 H9 117.685
C3 C2 H6 117.685 C3 C2 H7 117.685
C4 C5 H12 117.685 C4 C5 H13 117.685
C5 C4 H10 117.685 C5 C4 H11 117.685
H6 C2 H7 114.353 H8 C3 H9 114.353
H10 C4 H11 114.353 H12 C5 H13 114.353

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