National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

Listing of experimental geometry data for C3H2N2 (Malononitrile)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.69657 0.09814 0.08728
Rotational Constants from 1990Ran/Cox:1981
Calculated rotational constants for C3H2N2 (Malononitrile).

Point Group C2v

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 1.459 1 2 1990Ran/Cox:1981 average structure
rCN 1.160 2 6 1990Ran/Cox:1981
rCH 1.109 1 4 1990Ran/Cox:1981
aCCN 178.6 1 2 6
aCCC 112.5 2 1 3 1990Ran/Cox:1981
aHCH 106.94 4 1 5 1990Ran/Cox:1981
aHCC 109.31 2 1 4 1990Ran/Cox:1981 by symmetry
picture of Malononitrile

Bond descriptions

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

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.8368
C2 0.0000 1.2134 0.0260
C3 0.0000 -1.2134 0.0260
H4 0.8911 0.0000 1.4969
H5 -0.8911 0.0000 1.4969
N6 0.0000 2.1935 -0.5948
N7 0.0000 -2.1935 -0.5948

Atom - Atom Distances (Å)

  C1 C2 C3 H4 H5 N6 N7

Calculated geometries for C3H2N2 (Malononitrile).
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squib reference DOI
1990Ran/Cox:1981 J Randell, AP Cox, I Merke, H Dreizler, "Dicyanomethane: Microwave spectrum, Quadrupole Coupling and Sturcture" J. Chem. Soc. Farad. Trans. 1990, 86(11), 1981-1989 10.1039/FT9908601981

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