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

Listing of experimental geometry data for C4H5N ((E)-2-Butenenitrile)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
     
Rotational Constants from
Calculated rotational constants for C4H5N ((E)-2-Butenenitrile).

Point Group Cs

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 1.336 6 8 1976Hellwege(II/7) !assumed
rCC 1.501 4 6 1976Hellwege(II/7) !assumed, to end
rCH 1.081 7 8 1976Hellwege(II/7) !assumed, C with =C closer to N
rCH 1.090 5 6 1976Hellwege(II/7) !assumed, C with =C away from N
rCH 1.090 1 4 1976Hellwege(II/7) !assumed, end C
rCC 1.432 8 10 1976Hellwege(II/7) next to C=N
rCN 1.164 9 10 1976Hellwege(II/7) !assumed
aHCC 121.5 6 8 7 1976Hellwege(II/7) !assumed
aCCC 124.3 4 6 8 1976Hellwege(II/7) !assumed, to end C
aHCC 116.7 4 6 5 1976Hellwege(II/7) !assumed, H is attache to C=
aHCC 119 5 6 8 1976Hellwege(II/7) !assumed, H is attached to C=, away from N
aHCH 107.7 1 4 2 1976Hellwege(II/7) !assumed
aCCN 180 8 10 9 1976Hellwege(II/7) !assumed
aCCC 123.2 6 8 10 1976Hellwege(II/7) towards C with N
aHCC 109.47 1 4 6 1976Hellwege(II/7)
picture of (E)-2-Butenenitrile

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 5
C-C 2
C=C 1
C#N 1

Atom x (Å) y (Å) z (Å)
H1 2.6175 0.4411 0.0000
H2 2.6243 -1.1004 0.8900
H3 2.6243 -1.1004 -0.8900
C4 2.2587 -0.5882 0.0000
H5 0.2722 -1.5707 0.0000
C6 0.7577 -0.5948 0.0000
H7 0.5199 1.4533 0.0000
C8 0.0000 0.5056 0.0000
N9 -2.5953 0.4444 0.0000
C10 -1.4316 0.4718 0.0000

Atom - Atom Distances (Å)
  H1 H2 H3 C4 H5 C6 H7 C8 N9 C10
H11.78001.78001.09003.08992.12882.32902.61835.21284.0492
H21.78001.78001.09002.55842.12883.42673.20285.51564.4400
H31.78001.78001.09002.55842.12883.42673.20285.51564.4400
C41.09001.09001.09002.21621.50102.68162.50964.96263.8395
H53.08992.55842.55842.21621.09003.03412.09403.50472.6599
C62.12882.12882.12881.50101.09002.06191.33603.51032.4353
H72.32903.42673.42672.68163.03412.06191.08103.27452.1845
C82.61833.20283.20282.50962.09401.33601.08102.59601.4320
N95.21285.51565.51564.96263.50473.51033.27452.59601.1640
C104.04924.44004.44003.83952.65992.43532.18451.43201.1640

Calculated geometries for C4H5N ((E)-2-Butenenitrile).


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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