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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 C2H5CN (ethyl cyanide)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.92825 0.15808 0.14217
Rotational Constants from 2008Dem/Mar:169-175
Calculated rotational constants for C2H5CN (ethyl cyanide).

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 1.526 1 2 2008Dem/Mar:169-175
rCC 1.468 2 3 2008Dem/Mar:169-175
rCN 1.153 3 4 2008Dem/Mar:169-175
rCH 1.088 2 8 2008Dem/Mar:169-175
rCH 1.087 1 5 2008Dem/Mar:169-175
aCCC 111.68 1 2 3 2008Dem/Mar:169-175
aCCN 178.792 2 3 4 2008Dem/Mar:169-175 fixed at calculated value
aCCH 111.14 1 2 8 2008Dem/Mar:169-175
aCCH 109.83 2 1 5 2008Dem/Mar:169-175
aCCH 110.84 2 1 6 2008Dem/Mar:169-175
dCCCH 120.25 3 1 2 8 2008Dem/Mar:169-175
dCCCH 60.19 3 2 1 6 2008Dem/Mar:169-175
picture of ethyl cyanide

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 5
C#N 1

Atom x (Å) y (Å) z (Å)
C1 1.6496 -0.4761 0.0000
C2 0.6231 0.6533 0.0000
C3 -0.7514 0.1368 0.0000
N4 -1.8220 -0.2914 0.0000
H5 2.6544 -0.0612 0.0000
H6 1.5359 -1.1019 0.8815
H7 1.5359 -1.1019 -0.8815
H8 0.7374 1.2873 0.8763
H9 0.7374 1.2873 -0.8763

Atom - Atom Distances (Å)

  C1 C2 C3 N4 H5 H6 H7 H8 H9
C11.52622.47803.47651.08711.08701.08702.17022.1702
C21.52621.46832.62132.15332.16592.16591.08761.0876
C32.47801.46831.15313.41162.74652.74652.07562.0756
N43.47652.62131.15314.48233.56503.56503.13223.1322
H51.08712.15333.41164.48231.76381.76382.50222.5022
H61.08702.16592.74653.56501.76381.76302.51913.0718
H71.08702.16592.74653.56501.76381.76303.07182.5191
H82.17021.08762.07563.13222.50222.51913.07181.7526
H92.17021.08762.07563.13222.50223.07182.51911.7526

Calculated geometries for C2H5CN (ethyl cyanide).
References
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squib reference DOI
2008Dem/Mar:169-175 J Demaison, L Margulès, H Mäder, M Sheng, HD Rudolph "Torsional barrier and equilibrium structure of ethyl cyanide" J. Mol. Spect. 252 (2008) 169–175 10.1016/j.jms.2008.08.002

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