National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IIExperimental data
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XXH-bond dimers
XXIOddities
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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
A B C
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
C11.45931.45931.10901.10902.61932.6193
C21.45932.42672.10472.10471.16023.4630
C31.45932.42672.10472.10473.46301.1602
H41.10902.10472.10471.78233.15923.1592
H51.10902.10472.10471.78233.15923.1592
N62.61931.16023.46303.15923.15924.3870
N72.61933.46301.16023.15923.15924.3870

Calculated geometries for C3H2N2 (Malononitrile).
References
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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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