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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH2CHCH2F (Allyl Fluoride)
1A' CS cis
1910171554
InChI=1S/C3H5F/c1-2-3-4/h2H,1,3H2 INChIKey=QCMKXHXKNIOBBC-UHFFFAOYSA-N
MP2/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.9436 |
-0.2018 |
0.0000 |
|
-0.7083 |
-0.6554 |
0.0000 |
C2 |
0.0000 |
0.9530 |
0.0000 |
|
0.7792 |
-0.5487 |
0.0000 |
C3 |
1.3263 |
0.8340 |
0.0000 |
|
1.4455 |
0.6042 |
0.0000 |
F4 |
-0.2686 |
-1.4071 |
0.0000 |
|
-1.3052 |
0.5905 |
0.0000 |
H5 |
1.9603 |
1.7073 |
0.0000 |
|
2.5246 |
0.6197 |
0.0000 |
H6 |
1.7934 |
-0.1390 |
0.0000 |
|
0.9189 |
1.5463 |
0.0000 |
H7 |
-0.4649 |
1.9319 |
0.0000 |
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1.3119 |
-1.4924 |
0.0000 |
H8 |
-1.5834 |
-0.1737 |
0.8837 |
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-1.0536 |
-1.1946 |
0.8837 |
H9 |
-1.5834 |
-0.1737 |
-0.8837 |
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-1.0536 |
-1.1946 |
-0.8837 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 |
|
1.4913 |
2.4951 |
1.3815 |
3.4752 |
2.7377 |
2.1867 |
1.0913 |
1.0913 |
C2 |
1.4913 |
|
1.3316 |
2.3754 |
2.1004 |
2.0997 |
1.0837 |
2.1348 |
2.1348 |
C3 |
2.4951 |
1.3316 |
| 2.7507 |
1.0792 |
1.0793 |
2.1009 |
3.2035 |
3.2035 |
F4 |
1.3815 |
2.3754 |
2.7507 |
| 3.8299 |
2.4208 |
3.3448 |
2.0077 |
2.0077 |
H5 |
3.4752 |
2.1004 |
1.0792 |
3.8299 |
| 1.8539 |
2.4355 |
4.1081 |
4.1081 |
H6 |
2.7377 |
2.0997 |
1.0793 |
2.4208 |
1.8539 |
| 3.0641 |
3.4906 |
3.4906 |
H7 |
2.1867 |
1.0837 |
2.1009 |
3.3448 |
2.4355 |
3.0641 |
| 2.5427 |
2.5427 |
H8 |
1.0913 |
2.1348 |
3.2035 |
2.0077 |
4.1081 |
3.4906 |
2.5427 |
| 1.7674 |
H9 |
1.0913 |
2.1348 |
3.2035 |
2.0077 |
4.1081 |
3.4906 |
2.5427 |
1.7674 |
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Maximum atom distance is 4.1081Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
124.126 |
|
C2 |
C1 |
F4 |
111.497 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
115.341 |
|
C2 |
C1 |
H8 |
110.547 |
C2 |
C1 |
H9 |
110.547 |
|
C2 |
C3 |
H5 |
120.849 |
C2 |
C3 |
H6 |
120.773 |
|
C3 |
C2 |
H7 |
120.532 |
F4 |
C1 |
H8 |
107.992 |
|
F4 |
C1 |
H9 |
107.992 |
H5 |
C3 |
H6 |
118.378 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.