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NIST Standard Reference Database 101
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for C5H8 (Spiropentane)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
  0.13947  
Rotational Constants from 2011Pri/Cou:129-136
Calculated rotational constants for C5H8 (Spiropentane).

Point Group D2d

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCH 1.105 2 6 2017San/Eri:4923-4929
rCC 1.482 1 2 2017San/Eri:4923-4929
rCC 1.557 2 3 2017San/Eri:4923-4929
aHCH 113.7 6 2 7 2017San/Eri:4923-4929
aHCC 118.7 1 2 6 2017San/Eri:4923-4929
aHCC 118.3 2 3 8 2017San/Eri:4923-4929
aCCC 63.4 2 1 3 2017San/Eri:4923-4929
picture of Spiropentane

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 8
C-C 6

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.0000
C2 0.0000 0.7787 1.2609
C3 0.0000 -0.7787 1.2609
C4 -0.7787 0.0000 -1.2609
C5 0.7787 0.0000 -1.2609
H6 0.9255 1.3026 1.5611
H7 -0.9255 1.3026 1.5611
H8 -0.9255 -1.3026 1.5611
H9 0.9255 -1.3026 1.5611
H10 -1.3026 -0.9255 -1.5611
H11 -1.3026 0.9255 -1.5611
H12 1.3026 0.9255 -1.5611
H13 1.3026 -0.9255 -1.5611

Atom - Atom Distances (Å)

  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.48201.48201.48201.48202.23392.23392.23392.23392.23392.23392.23392.2339
C21.48201.55752.75182.75181.10501.10502.29752.29753.54473.11163.11163.5447
C31.48201.55752.75182.75182.29752.29751.10501.10503.11163.54473.54473.1116
C41.48202.75182.75181.55753.54473.11163.11163.54471.10501.10502.29752.2975
C51.48202.75182.75181.55753.11163.54473.54473.11162.29752.29751.10501.1050
H62.23391.10502.29753.54473.11161.85093.19582.60524.43583.85413.16733.8541
H72.23391.10502.29753.11163.54471.85092.60523.19583.85413.16733.85414.4358
H82.23392.29751.10503.11163.54473.19582.60521.85093.16733.85414.43583.8541
H92.23392.29751.10503.54473.11162.60523.19581.85093.85414.43583.85413.1673
H102.23393.54473.11161.10502.29754.43583.85413.16733.85411.85093.19582.6052
H112.23393.11163.54471.10502.29753.85413.16733.85414.43581.85092.60523.1958
H122.23393.11163.54472.29751.10503.16733.85414.43583.85413.19582.60521.8509
H132.23393.54473.11162.29751.10503.85414.43583.85413.16732.60523.19581.8509

Calculated geometries for C5H8 (Spiropentane).
References
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squib reference DOI
2011Pri/Cou:129-136 JE Price, KA Coulterpark, T Masiello, JW Nibler, A Weber, A Maki, TA Blake "High-Resolution infrared spectra of spiropentane, C5H8" J. Mol. Spect. 269 (2011) 129-136 10.1016/j.jms.2011.05.011
2017San/Eri:4923-4929 JW Sandwisch, BA Erikson, K Hedberg, JW Niber "Combined Electron-Diffraction and Spectroscopic Determination of the Structure of Spiropentane, C5H8" J. Phys. Chem. A 121, 2017, 4923-4929 10.1021/acs.jpca.7b04450

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