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Release 22May 2022
NIST Standard Reference Database 101
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for C4H4N2 (Succinonitrile)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
     
0.23076 0.07926 0.06328
Rotational Constants from
Calculated rotational constants for C4H4N2 (Succinonitrile).

Point Group C2

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 1.561 1 2 1987Kuchitsu(II/15) middle CC bond
rCC 1.465 1 3 1987Kuchitsu(II/15) end CC bond
rCN 1.161 3 6 1987Kuchitsu(II/15)
rCH 1.092 1 7 1987Kuchitsu(II/15)
aCCC 110.4 2 1 3 1987Kuchitsu(II/15)
aHCC 107.9 2 1 7 1987Kuchitsu(II/15)
aCCN 180 1 3 6 1987Kuchitsu(II/15)
rCH 1.123 1 7 2014Jah/Gra:2100-2105
picture of Succinonitrile

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 4
C-C 3
C#N 2

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.7805 0.0000
C2 0.0000 -0.7805 0.0000
C3 1.3731 1.2912 0.0000
C4 -1.3731 -1.2912 0.0000
N5 -2.4613 -1.6959 0.0000
N6 2.4613 1.6959 0.0000
H7 -0.4829 1.1161 0.9201
H8 -0.4829 1.1161 -0.9201
H9 0.4829 -1.1161 0.9201
H10 0.4829 -1.1161 -0.9201

Atom - Atom Distances (Å)

  C1 C2 C3 C4 N5 N6 H7 H8 H9 H10
C11.56101.46502.48543.49152.62601.09201.09202.16262.1626
C21.56102.48541.46502.62603.49152.16262.16261.09201.0920
C31.46502.48543.76964.86061.16102.07902.07902.72662.7266
C42.48541.46503.76961.16104.86062.72662.72662.07902.0790
N53.49152.62604.86061.16105.97793.55923.55923.13863.1386
N62.62603.49151.16104.86065.97793.13863.13863.55923.5592
H71.09202.16262.07902.72663.55923.13861.84022.43223.0500
H81.09202.16262.07902.72663.55923.13861.84023.05002.4322
H92.16261.09202.72662.07903.13863.55922.43223.05001.8402
H102.16261.09202.72662.07903.13863.55923.05002.43221.8402

Calculated geometries for C4H4N2 (Succinonitrile).
References
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squib reference DOI
1987Kuchitsu(II/15) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.  
2014Jah/Gra:2100-2105 MK Jahn, J-U Grabow, PD Godfrey, D McNaughton "Substituent steering of dihedral angles around single bonds: the case of succinonitrile" Phys.Chem.Chem.Phys., 2014, 16, 2100 10.1039/c3cp53609b

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