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

Listing of experimental geometry data for CH3CCCH3 (2-Butyne)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
2.55797 0.11065 0.11065
Rotational Constants from 1976Hellwege(II/7)
Calculated rotational constants for CH3CCCH3 (2-Butyne).

Point Group D3h

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 1.116 3 5 1976Hellwege(II/7)
rCC 1.468 1 3 1976Hellwege(II/7)
rCC 1.214 1 2 1976Hellwege(II/7)
aHCC 110.7 1 3 5 1976Hellwege(II/7)
aHCH 108.21 1 3 5 1976Hellwege(II/7) by symmetry
picture of 2-Butyne

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 6
C-C 2
C#C 1

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6070
C2 0.0000 0.0000 -0.6070
C3 0.0000 0.0000 2.0750
C4 0.0000 0.0000 -2.0750
H5 0.0000 1.0440 2.4695
H6 -0.9041 -0.5220 2.4695
H7 0.9041 -0.5220 2.4695
H8 0.0000 1.0440 -2.4695
H9 0.9041 -0.5220 -2.4695
H10 -0.9041 -0.5220 -2.4695

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C11.21401.46802.68202.13512.13512.13513.24883.24883.2488
C21.21402.68201.46803.24883.24883.24882.13512.13512.1351
C31.46802.68204.15001.11601.11601.11604.66284.66284.6628
C42.68201.46804.15004.66284.66284.66281.11601.11601.1160
H52.13513.24881.11604.66281.80821.80824.93905.25955.2595
H62.13513.24881.11604.66281.80821.80825.25955.25954.9390
H72.13513.24881.11604.66281.80821.80825.25954.93905.2595
H83.24882.13514.66281.11604.93905.25955.25951.80821.8082
H93.24882.13514.66281.11605.25955.25954.93901.80821.8082
H103.24882.13514.66281.11605.25954.93905.25951.80821.8082

Calculated geometries for CH3CCCH3 (2-Butyne).


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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