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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CH2CCH2 (allene)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
4.81000 0.29632 0.29632
Rotational Constants from 1966Herzberg
Calculated rotational constants for CH2CCH2 (allene).

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
rCC 1.308 1 2 1966Herzberg
rCH 1.087 2 4 1966Herzberg
aHCH 118.2 4 2 5 1966Herzberg
aHCC 120.9 1 2 4 1966Herzberg by symmetry
picture of allene

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C=C 2
H-C 4

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.0000
C2 0.0000 0.0000 1.3080
C3 0.0000 0.0000 -1.3080
H4 0.0000 0.9327 1.8662
H5 0.0000 -0.9327 1.8662
H6 0.9327 0.0000 -1.8662
H7 -0.9327 0.0000 -1.8662

Atom - Atom Distances (Å)

  C1 C2 C3 H4 H5 H6 H7
C11.30801.30802.08632.08632.08632.0863
C21.30802.61601.08701.08703.30843.3084
C31.30802.61603.30843.30841.08701.0870
H42.08631.08703.30841.86543.95873.9587
H52.08631.08703.30841.86543.95873.9587
H62.08633.30841.08703.95873.95871.8654
H72.08633.30841.08703.95873.95871.8654

Calculated geometries for CH2CCH2 (allene).
References
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squib reference DOI
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  

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