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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 CH2FCH2CH2F (1,3-difluoropropane)
1A C2
1910171554
InChI=1S/C3H6F2/c4-2-1-3-5/h1-3H2 INChIKey=OOLOYCGJRJFTPM-UHFFFAOYSA-N
B97D3/aug-cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9559 |
|
0.0000 |
0.9559 |
0.0000 |
| C2 |
0.0000 |
1.2729 |
0.1275 |
|
1.0939 |
0.1275 |
-0.6508 |
| C3 |
0.0000 |
-1.2729 |
0.1275 |
|
-1.0939 |
0.1275 |
0.6508 |
| F4 |
1.2029 |
1.3764 |
-0.6008 |
|
1.7979 |
-0.6008 |
0.3300 |
| F5 |
-1.2029 |
-1.3764 |
-0.6008 |
|
-1.7979 |
-0.6008 |
-0.3300 |
| H6 |
0.8832 |
-0.0088 |
1.6070 |
|
0.4440 |
1.6070 |
0.7636 |
| H7 |
-0.8832 |
0.0088 |
1.6070 |
|
-0.4440 |
1.6070 |
-0.7636 |
| H8 |
-0.8195 |
1.2806 |
-0.5987 |
|
0.6815 |
-0.5987 |
-1.3590 |
| H9 |
-0.0684 |
2.1607 |
0.7660 |
|
1.8220 |
0.7660 |
-1.1635 |
| H10 |
0.8195 |
-1.2806 |
-0.5987 |
|
-0.6815 |
-0.5987 |
1.3590 |
| H11 |
0.0684 |
-2.1607 |
0.7660 |
|
-1.8220 |
0.7660 |
1.1635 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5187 |
1.5187 |
2.4010 |
2.4010 |
1.0973 |
1.0973 |
2.1744 |
2.1701 |
2.1744 |
2.1701 |
| C2 |
1.5187 |
| 2.5458 |
1.4100 |
2.9994 |
2.1475 |
2.1370 |
1.0950 |
1.0956 |
2.7783 |
3.4931 |
| C3 |
1.5187 |
2.5458 |
| 2.9994 |
1.4100 |
2.1370 |
2.1475 |
2.7783 |
3.4931 |
1.0950 |
1.0956 |
| F4 |
2.4010 |
1.4100 |
2.9994 |
| 3.6560 |
2.6259 |
3.3311 |
2.0246 |
2.0246 |
2.6845 |
3.9581 |
| F5 |
2.4010 |
2.9994 |
1.4100 |
3.6560 |
| 3.3311 |
2.6259 |
2.6845 |
3.9581 |
2.0246 |
2.0246 |
| H6 |
1.0973 |
2.1475 |
2.1370 |
2.6259 |
3.3311 |
| 1.7666 |
3.0703 |
2.5139 |
2.5468 |
2.4498 |
| H7 |
1.0973 |
2.1370 |
2.1475 |
3.3311 |
2.6259 |
1.7666 |
| 2.5468 |
2.4498 |
3.0703 |
2.5139 |
| H8 |
2.1744 |
1.0950 |
2.7783 |
2.0246 |
2.6845 |
3.0703 |
2.5468 |
| 1.7891 |
3.0407 |
3.8069 |
| H9 |
2.1701 |
1.0956 |
3.4931 |
2.0246 |
3.9581 |
2.5139 |
2.4498 |
1.7891 |
| 3.8069 |
4.3235 |
| H10 |
2.1744 |
2.7783 |
1.0950 |
2.6845 |
2.0246 |
2.5468 |
3.0703 |
3.0407 |
3.8069 |
| 1.7891 |
| H11 |
2.1701 |
3.4931 |
1.0956 |
3.9581 |
2.0246 |
2.4498 |
2.5139 |
3.8069 |
4.3235 |
1.7891 |
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Maximum atom distance is 4.3235Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
110.079 |
|
C1 |
C3 |
F5 |
110.079 |
|
C2 |
C1 |
C3 |
113.890 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.569 |
|
C1 |
C2 |
H9 |
111.180 |
|
C1 |
C3 |
H10 |
111.569 |
|
C1 |
C3 |
H11 |
111.180 |
|
C2 |
C1 |
H6 |
109.292 |
|
C2 |
C1 |
H7 |
108.473 |
|
C3 |
C1 |
H6 |
108.473 |
|
C3 |
C1 |
H7 |
109.292 |
|
F4 |
C2 |
H8 |
107.179 |
|
F4 |
C2 |
H9 |
107.141 |
|
F5 |
C3 |
H10 |
107.179 |
|
F5 |
C3 |
H11 |
107.141 |
|
H6 |
C1 |
H7 |
107.214 |
|
H8 |
C2 |
H9 |
109.516 |
|
H10 |
C3 |
H11 |
109.516 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.