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Listing of experimental geometry data for CH3CH(NH2)COOH (Alanine)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.16899 0.10344 0.07552
Rotational Constants from 1993God/Fir:9687
Calculated rotational constants for CH3CH(NH2)COOH (Alanine).

Point Group C1

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
rCN 1.471 1 3 1995Kuchitsu(II/23)
rCC 1.544 3 4 1995Kuchitsu(II/23) to C with 2O
rCO 1.192 4 6 1995Kuchitsu(II/23)
rCO 1.347 4 5 1995Kuchitsu(II/23)
rCC 1.509 2 3 1995Kuchitsu(II/23) to end C
aCCN 110.1 1 3 4 1995Kuchitsu(II/23)
aCCO 125.6 3 4 5 1995Kuchitsu(II/23)
aCCO 110.3 3 4 6 1995Kuchitsu(II/23)
aCCC 111.6 2 3 4 1995Kuchitsu(II/23)
picture of Alanine

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 2
H-O 1
C-C 2
C-N 1
C-O 1
C=O 1
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)
 

Calculated geometries for CH3CH(NH2)COOH (Alanine).
References
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squib reference DOI
1993God/Fir:9687 PD Godfrey, S Firth, LD Hatherley, RD Brown, AP Pierlot, " Millimeter-Wave Spectroscopy of Biomolecules: Alanine" J. Am. Chem. Soc. 1993, 115, 9687-9691 10.1021/ja00074a039
1995Kuchitsu(II/23) Kuchitsu (ed.), Landolt-Bornstein: Group II: Molecules and Radicals Volume 23: Structure Data for Free Polyatomic Molecules. Springer. Berlin. 1995  

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