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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

wB97X-D/TZVP


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 0.7612 1.2642   1.2642 0.7566 -0.0841
C3 0.0000 -0.7612 1.2642   1.2642 -0.7566 0.0841
C4 -0.7612 0.0000 -1.2642   -1.2642 -0.0841 -0.7566
C5 0.7612 0.0000 -1.2642   -1.2642 0.0841 0.7566
H6 0.9123 1.2636 1.5636   1.5636 1.3566 0.7671
H7 -0.9123 1.2636 1.5636   1.5636 1.1552 -1.0462
H8 -0.9123 -1.2636 1.5636   1.5636 -1.3566 -0.7671
H9 0.9123 -1.2636 1.5636   1.5636 -1.1552 1.0462
H10 -1.2636 -0.9123 -1.5636   -1.5636 -1.0462 -1.1552
H11 -1.2636 0.9123 -1.5636   -1.5636 0.7671 -1.3566
H12 1.2636 0.9123 -1.5636   -1.5636 1.0462 1.1552
H13 1.2636 -0.9123 -1.5636   -1.5636 -0.7671 1.3566
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.4757 1.4757 1.4757 1.4757 2.2077 2.2077 2.2077 2.2077 2.2077 2.2077 2.2077 2.2077
C2 1.4757 1.5225 2.7481 2.7481 1.0836 1.0836 2.2410 2.2410 3.5205 3.1010 3.1010 3.5205
C3 1.4757 1.5225 2.7481 2.7481 2.2410 2.2410 1.0836 1.0836 3.1010 3.5205 3.5205 3.1010
C4 1.4757 2.7481 2.7481 1.5225 3.5205 3.1010 3.1010 3.5205 1.0836 1.0836 2.2410 2.2410
C5 1.4757 2.7481 2.7481 1.5225 3.1010 3.5205 3.5205 3.1010 2.2410 2.2410 1.0836 1.0836
H6 2.2077 1.0836 2.2410 3.5205 3.1010 1.8245 3.1171 2.5273 4.3873 3.8259 3.1665 3.8259
H7 2.2077 1.0836 2.2410 3.1010 3.5205 1.8245 2.5273 3.1171 3.8259 3.1665 3.8259 4.3873
H8 2.2077 2.2410 1.0836 3.1010 3.5205 3.1171 2.5273 1.8245 3.1665 3.8259 4.3873 3.8259
H9 2.2077 2.2410 1.0836 3.5205 3.1010 2.5273 3.1171 1.8245 3.8259 4.3873 3.8259 3.1665
H10 2.2077 3.5205 3.1010 1.0836 2.2410 4.3873 3.8259 3.1665 3.8259 1.8245 3.1171 2.5273
H11 2.2077 3.1010 3.5205 1.0836 2.2410 3.8259 3.1665 3.8259 4.3873 1.8245 2.5273 3.1171
H12 2.2077 3.1010 3.5205 2.2410 1.0836 3.1665 3.8259 4.3873 3.8259 3.1171 2.5273 1.8245
H13 2.2077 3.5205 3.1010 2.2410 1.0836 3.8259 4.3873 3.8259 3.1665 2.5273 3.1171 1.8245
Maximum atom distance is 4.3873Å 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 58.947 C1 C3 C2 58.947
C1 C4 C5 58.947 C1 C5 C4 58.947
C2 C1 C3 62.107 C2 C1 C4 137.215
C2 C1 C5 137.215 C3 C1 C4 137.215
C3 C1 C5 137.215 C4 C1 C5 62.107
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 118.415 C1 C2 H7 118.415
C1 C3 H8 118.415 C1 C3 H9 118.415
C1 C4 H10 118.415 C1 C4 H11 118.415
C1 C5 H12 118.415 C1 C5 H13 118.415
C2 C3 H8 117.622 C2 C3 H9 117.622
C3 C2 H6 117.622 C3 C2 H7 117.622
C4 C5 H12 117.622 C4 C5 H13 117.622
C5 C4 H10 117.622 C5 C4 H11 117.622
H6 C2 H7 114.672 H8 C3 H9 114.672
H10 C4 H11 114.672 H12 C5 H13 114.672

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