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

Listing of experimental geometry data for C2H5N (Aziridine)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.75840 0.70690 0.44641
Rotational Constants from 1971Bak/Ska:385
Calculated rotational constants for C2H5N (Aziridine).

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
rNH 1.016 1 2 1998Kuc
rCN 1.475 1 3 1998Kuc
rCC 1.481 3 4 1998Kuc
rCH 1.084 3 6 1998Kuc on H side
rCH 1.083 3 5 1998Kuc on side away from NH
aCNC 60.25 3 1 4 1998Kuc
aHNC 109.31 2 1 3 1998Kuc
aHCH 115.72 5 3 6 1998Kuc
aHCC 117.75 4 3 6 1998Kuc H on NH side
aHCN 118.26 1 3 6 1998Kuc H on NH side
aHCC 119.32 4 3 5 1998Kuc H away from NH side
aHCN 114.27 1 3 5 1998Kuc H away from NH side
picture of Aziridine

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
H-N 1
C-C 1
C-N 2

Atom x (Å) y (Å) z (Å)
N1 -0.0037 0.8559 -0.1934
H2 -0.0140 1.4040 0.6620
C3 -0.7380 -0.4043 0.0261
C4 0.7425 -0.3952 0.0380
H5 -1.2757 -0.4486 0.9652
H6 -1.2332 -0.8641 -0.8216
H7 1.2820 -0.7584 -0.8280
H8 1.2404 -0.5270 0.9918

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8
N11.01601.47501.47502.15912.20562.15912.2056
H21.01602.04912.04912.26192.97192.92842.3262
C31.47502.04911.48061.08301.08402.22162.2049
C41.47502.04911.48062.22162.20491.08301.0840
H52.15912.26191.08302.22161.83493.13902.5174
H62.20562.97191.08402.20491.83492.51743.0855
H72.15912.92842.22161.08303.13902.51741.8349
H82.20562.32622.20491.08402.51743.08551.8349

Calculated geometries for C2H5N (Aziridine).


References
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squib reference DOI
1971Bak/Ska:385 B Bak, S Skaarup, "The substitution structure of ethyleneimine" J. Mol. Struct. 10 (1971) 385-391 10.1016/0022-2860(71)85060-3
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998  

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