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Listing of experimental geometry data for CH2CHCH2F (Allyl Fluoride)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.57495 0.20024 0.15277
0.92465 0.14222 0.13783
Rotational Constants from 1965Hir:2071-2089
Calculated rotational constants for CH2CHCH2F (Allyl Fluoride).

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 1.333 2 3 1965Hir:2071-2089
rCC 1.488 1 2 1965Hir:2071-2089
rCF 1.382 1 4 1965Hir:2071-2089
rHC 1.080 3 5 1965Hir:2071-2089
rHC 1.105 3 6 1965Hir:2071-2089
rHC 1.090 2 7 1965Hir:2071-2089 assumed
rHC 1.098 1 8 1965Hir:2071-2089
aCCC 124.57 1 2 3 1965Hir:2071-2089
aCCF 111.68 2 1 4 1965Hir:2071-2089
aCCH 120.92 2 3 5 1965Hir:2071-2089
aCCH 119.17 2 3 6 1965Hir:2071-2089
aHCH 119.97 5 3 6 1965Hir:2071-2089
aCCH 119 3 2 7 1965Hir:2071-2089 assumed
aCCH 111.07 2 1 9 1965Hir:2071-2089
aHCH 108.09 8 1 9 1965Hir:2071-2089
aHCF 107.37 4 1 8 1965Hir:2071-2089
dCCCF 0 3 2 1 4 1965Hir:2071-2089
rCC 1.350 2 3 1965Hir:2071-2089
rCC 1.480 1 2 1965Hir:2071-2089
rCF 1.370 1 4 1965Hir:2071-2089
rHC 1.090 3 5 1965Hir:2071-2089
rHC 1.050 3 6 1965Hir:2071-2089
rHC 1.090 2 7 1965Hir:2071-2089 assumed
rHC 1.120 1 9 1965Hir:2071-2089
rHC 1.130 3 8 1965Hir:2071-2089
aCCC 121.62 1 2 3 1965Hir:2071-2089
aCCF 110.9 2 1 4 1965Hir:2071-2089
aCCH 119.22 2 3 5 1965Hir:2071-2089
aCCH 121.5 2 3 6 1965Hir:2071-2089
aHCH 119.3 5 3 6 1965Hir:2071-2089
aCCH 119 3 2 7 1965Hir:2071-2089 assumed
aCCH 107.4 2 1 9 1965Hir:2071-2089
aCCH 105.22 2 1 8 1965Hir:2071-2089
aHCH 111.35 8 1 9 1965Hir:2071-2089
aHCF 107.1 4 1 9 1965Hir:2071-2089
aHCF 114.68 4 1 8 1965Hir:2071-2089
dCCCF 127.13 3 2 1 4 1965Hir:2071-2089
picture of Allyl Fluoride

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 1
C=C 1
C-F 1
Atom x (Å) y (Å) z (Å)
C1 -0.6400 -0.6930 0.0000
C2 0.8430 -0.5840 0.0000
C3 1.5170 0.5650 0.0000
F4 -1.2430 0.5500 0.0000
H5 2.5980 0.5750 0.0000
H6 0.9570 1.5170 0.0000
H7 1.3980 -1.5230 0.0000
H8 -0.9970 -1.2300 0.8890
H9 -0.9970 -1.2300 -0.8890
C1 -0.5040 0.5210 -0.2090
C2 0.7290 -0.2980 -0.3340
C3 1.8800 0.0520 0.2870
F4 -1.5640 -0.2480 0.1940
H5 2.7680 -0.5820 0.1680
H6 1.9420 0.9190 0.8820
H7 0.7100 -1.2040 -0.9390
H8 -0.7530 0.9140 -1.2350
H9 -0.2310 1.3640 0.5020

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 C10 C11 C12 F13 H14 H15 H16 H17 H18
C11.48702.49701.38153.47742.72662.20051.09821.09821.23931.46352.64341.04383.41393.16911.72202.02992.1565
C21.48701.33212.37432.10322.10411.09082.14322.14321.75470.45431.24992.43811.93232.06031.13312.51332.2804
C32.49701.33212.76001.08101.10452.09143.21443.21442.03231.21540.69093.19241.70551.04112.15922.60771.9864
F41.38152.37432.76003.84112.40313.35742.00482.00480.76852.17243.17550.88174.17113.32542.78791.37761.3924
H53.47742.10321.08103.84111.89222.41694.11984.11983.10952.08970.93354.24701.18141.15182.75883.58742.9796
H62.72662.10411.10452.40311.89223.07183.48633.48631.78051.85951.75513.08362.77741.45112.88902.19381.2988
H72.20051.09082.09143.35742.41693.07182.57142.57142.79991.43521.67193.23061.67052.65281.20703.47723.3527
H81.09822.14323.21442.00484.11983.48632.57141.77802.12482.31163.20671.33003.88783.64092.50123.02782.7323
H91.09822.14323.21442.00484.11983.48632.57141.77801.94202.03863.36211.56803.96394.04871.70792.18543.0415
C101.23931.75472.03230.76853.10951.78052.79992.12481.94201.48552.47981.37023.47342.70772.23211.12661.1361
C111.46350.45431.21542.17242.08971.85951.43522.31162.03861.48551.35392.35352.11902.10501.08962.11592.0935
C122.64341.24990.69093.17550.93351.75511.67193.20673.36212.47981.35393.45831.09761.05342.10943.16102.4948
F131.04382.43813.19240.88174.24703.08363.23061.33001.56801.37022.35353.45834.34493.75862.71452.01252.1143
H143.41391.93231.70554.17111.18142.77741.67053.88783.96393.47342.11901.09764.34491.85612.41824.07483.5906
H153.16912.06031.04113.32541.15181.45112.65283.64094.04872.70772.10501.05343.75861.85613.05633.42712.2504
H161.72201.13312.15922.78792.75882.88901.20702.50121.70792.23211.08962.10942.71452.41823.05632.59113.0914
H172.02992.51332.60771.37763.58742.19383.47723.02782.18541.12662.11593.16102.01254.07483.42712.59111.8687
H182.15652.28041.98641.39242.97961.29883.35272.73233.04151.13612.09352.49482.11433.59062.25043.09141.8687

Calculated geometries for CH2CHCH2F (Allyl Fluoride).
References
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squib reference DOI
1965Hir:2071-2089 E Hirota "Rotational Isomerism and Microwave Spectroscopy. III. The Microwave Spectrum of 3-Fluoropropene" J. Chem. Phys. 42, 2071 (1965) 10.1063/1.1696249

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