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Listing of experimental geometry data for CH2FCH2CH3 (1-Fluoropropane)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.90018 0.12503 0.11708
0.48379 0.16964 0.14328
Rotational Constants from 1962Hir:283
Calculated rotational constants for CH2FCH2CH3 (1-Fluoropropane).

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
rCC 1.534 2 3 1992Kuchitsu(II/21)
rCC 1.501 1 2 1992Kuchitsu(II/21)
rCF 1.401 1 4 1992Kuchitsu(II/21)
rCH 1.095 1 5
rCH 1.094 2 7 1992Kuchitsu(II/21)
rCH 1.084 3 9 1992Kuchitsu(II/21)
rCH 1.093 3 10 1992Kuchitsu(II/21)
aCCC 110.6 1 2 3 1992Kuchitsu(II/21)
aCCF 110 2 1 4 1992Kuchitsu(II/21)
aHCF 107.2 4 1 5 1992Kuchitsu(II/21)
aHCC 111.6 2 1 5 1992Kuchitsu(II/21)
aHCH 109 5 1 6 1992Kuchitsu(II/21)
aHCC 109 1 2 7 1992Kuchitsu(II/21)
aHCC 110.4 3 2 7
aHCH 107.3 7 2 8 1992Kuchitsu(II/21)
aHCC 111.4 2 3 9 1992Kuchitsu(II/21)
aHCC 111 2 3 10 1992Kuchitsu(II/21)
aHCH 107.7 9 3 10 1992Kuchitsu(II/21)
aHCH 108.5 10 3 11 1992Kuchitsu(II/21)
picture of 1-Fluoropropane

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 7
C-C 2
C-F 1
Atom x (Å) y (Å) z (Å)
C1 0.4757 -0.6042 0.0000
C2 -0.6145 0.5279 0.0000
C3 -1.9945 -0.1428 0.0000
F4 1.7282 0.1228 0.0000
H5 0.4303 -1.1384 -0.8919
H6 0.4303 -1.1384 0.8919
H7 -0.4996 1.1660 -0.8812
H8 -0.4996 1.1660 0.8812
H9 -2.7911 0.5928 0.0000
H10 -2.1238 -0.7726 0.8844
H11 -2.1238 -0.7726 -0.8844

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.57172.51291.44821.04061.04062.20492.20493.47922.75092.7509
C21.57171.53432.37742.15952.15951.09401.09402.17752.17982.1798
C32.51291.53433.73212.76882.76882.17352.17351.08431.09341.0934
F41.44822.37743.73212.01752.01752.61302.61304.54364.05234.0523
H51.04062.15952.76882.01751.78372.48503.05273.76433.13252.5802
H61.04062.15952.76882.01751.78373.05272.48503.76432.58023.1325
H72.20491.09402.17352.61302.48503.05271.76242.52113.08442.5290
H82.20491.09402.17352.61303.05272.48501.76242.52112.52903.0844
H93.47922.17751.08434.54363.76433.76432.52112.52111.75841.7584
H102.75092.17981.09344.05233.13252.58023.08442.52901.75841.7688
H112.75092.17981.09344.05232.58023.13252.52903.08441.75841.7688

Calculated geometries for CH2FCH2CH3 (1-Fluoropropane).
References
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squib reference DOI
1962Hir:283 E Hirota "Rotational Isomerization and Microwave Spectroscopy. I. The Microwave Spectrum of Normal Propyl Fluoride" J. Chem. Phys. 37, 283 (1962) 10.1063/1.1701318
1992Kuchitsu(II/21) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 21: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1992.  

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