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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CH3CH(CH3)CH3 (Isobutane)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.25979 0.25171 0.14780
Rotational Constants from 1960Lide:1519
Calculated rotational constants for CH3CH(CH3)CH3 (Isobutane).

Point Group C3v

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
rCC 1.525 1 3 1976Hellwege(II/7)
rCH 1.108 1 2 1976Hellwege(II/7)
rCH 1.100 3 6 1976Hellwege(II/7) symmetric
rCH 1.092 3 9 1976Hellwege(II/7) anti
aCCC 111.15 3 1 4 1976Hellwege(II/7)
aHCC 109.4 2 1 3 1976Hellwege(II/7)
aHCH 108.5 9 3 10 1976Hellwege(II/7) anti-anti
aHCH 107.9 6 3 9 1976Hellwege(II/7) anti-sym
picture of Isobutane

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 10
C-C 3

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.3650
H2 0.0000 0.0000 1.4730
C3 0.0000 1.4528 -0.0987
C4 1.2582 -0.7264 -0.0987
C5 -1.2582 -0.7264 -0.0987
H6 0.0000 1.4867 -1.1931
H7 1.2875 -0.7433 -1.1931
H8 -1.2875 -0.7433 -1.1931
H9 0.8941 1.9575 0.2821
H10 -0.8941 1.9575 0.2821
H11 1.2482 -1.7530 0.2821
H12 2.1422 -0.2045 0.2821
H13 -2.1422 -0.2045 0.2821
H14 -1.2482 -1.7530 0.2821

Atom - Atom Distances (Å)
  C1 H2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.10801.52501.52501.52502.15362.15362.15362.15362.15362.15362.15362.15362.1536
H21.10802.14032.14032.14033.05263.05263.05262.45952.45952.45952.45952.45952.4595
C31.52502.14032.51632.51631.09502.77102.77101.09501.09503.46132.73512.73513.4613
C41.52502.14032.51632.51632.77101.09502.77102.73513.46131.09501.09503.46132.7351
C51.52502.14032.51632.51632.77102.77101.09503.46132.73512.73513.46131.09501.0950
H62.15363.05261.09502.77102.77102.57502.57501.78811.78813.77223.10253.10253.7722
H72.15363.05262.77101.09502.77102.57502.57503.10253.77221.78811.78813.77223.1025
H82.15363.05262.77102.77101.09502.57502.57503.77223.10253.10253.77221.78811.7881
H92.15362.45951.09502.73513.46131.78813.10253.77221.78813.72732.49643.72734.2845
H102.15362.45951.09503.46132.73511.78813.77223.10251.78814.28453.72732.49643.7273
H112.15362.45953.46131.09502.73513.77221.78813.10253.72734.28451.78813.72732.4964
H122.15362.45952.73511.09503.46133.10251.78813.77222.49643.72731.78814.28453.7273
H132.15362.45952.73513.46131.09503.10253.77221.78813.72732.49643.72734.28451.7881
H142.15362.45953.46132.73511.09503.77223.10251.78814.28453.72732.49643.72731.7881

Calculated geometries for CH3CH(CH3)CH3 (Isobutane).


References
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squib reference DOI
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  

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