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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
B1B95/6-311G*
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.9784 |
|
0.8398 |
0.5020 |
0.0000 |
C2 |
0.0000 |
1.2516 |
0.1381 |
|
0.1185 |
0.0709 |
1.2516 |
C3 |
0.0000 |
-1.2516 |
0.1381 |
|
0.1185 |
0.0709 |
-1.2516 |
F4 |
1.1603 |
1.2944 |
-0.6217 |
|
0.0618 |
-1.3149 |
1.2944 |
F5 |
-1.1603 |
-1.2944 |
-0.6217 |
|
-1.1289 |
0.6770 |
-1.2944 |
H6 |
0.8810 |
-0.0038 |
1.6252 |
|
1.8470 |
0.0777 |
-0.0038 |
H7 |
-0.8810 |
0.0038 |
1.6252 |
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0.9430 |
1.5901 |
0.0038 |
H8 |
-0.8457 |
1.2607 |
-0.5499 |
|
-0.9059 |
0.4437 |
1.2607 |
H9 |
-0.0247 |
2.1504 |
0.7558 |
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0.6361 |
0.4089 |
2.1504 |
H10 |
0.8457 |
-1.2607 |
-0.5499 |
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-0.0381 |
-1.0080 |
-1.2607 |
H11 |
0.0247 |
-2.1504 |
0.7558 |
|
0.6614 |
0.3666 |
-2.1504 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
F4 |
F5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.5075 |
1.5075 |
2.3626 |
2.3626 |
1.0930 |
1.0930 |
2.1541 |
2.1620 |
2.1541 |
2.1620 |
C2 |
1.5075 |
| 2.5033 |
1.3876 |
2.8993 |
2.1363 |
2.1319 |
1.0902 |
1.0908 |
2.7386 |
3.4577 |
C3 |
1.5075 |
2.5033 |
| 2.8993 |
1.3876 |
2.1319 |
2.1363 |
2.7386 |
3.4577 |
1.0902 |
1.0908 |
F4 |
2.3626 |
1.3876 |
2.8993 |
| 3.4767 |
2.6099 |
3.2987 |
2.0076 |
2.0085 |
2.5754 |
3.8799 |
F5 |
2.3626 |
2.8993 |
1.3876 |
3.4767 |
| 3.2987 |
2.6099 |
2.5754 |
3.8799 |
2.0076 |
2.0085 |
H6 |
1.0930 |
2.1363 |
2.1319 |
2.6099 |
3.2987 |
| 1.7620 |
3.0515 |
2.4933 |
2.5124 |
2.4692 |
H7 |
1.0930 |
2.1319 |
2.1363 |
3.2987 |
2.6099 |
1.7620 |
| 2.5124 |
2.4692 |
3.0515 |
2.4933 |
H8 |
2.1541 |
1.0902 |
2.7386 |
2.0076 |
2.5754 |
3.0515 |
2.5124 |
| 1.7806 |
3.0361 |
3.7546 |
H9 |
2.1620 |
1.0908 |
3.4577 |
2.0085 |
3.8799 |
2.4933 |
2.4692 |
1.7806 |
| 3.7546 |
4.3010 |
H10 |
2.1541 |
2.7386 |
1.0902 |
2.5754 |
2.0076 |
2.5124 |
3.0515 |
3.0361 |
3.7546 |
| 1.7806 |
H11 |
2.1620 |
3.4577 |
1.0908 |
3.8799 |
2.0085 |
2.4692 |
2.4933 |
3.7546 |
4.3010 |
1.7806 |
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Maximum atom distance is 4.3010Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
109.316 |
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C1 |
C3 |
F5 |
109.316 |
C2 |
C1 |
C3 |
112.250 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
111.015 |
|
C1 |
C2 |
H9 |
111.619 |
C1 |
C3 |
H10 |
111.015 |
|
C1 |
C3 |
H11 |
111.619 |
C2 |
C1 |
H6 |
109.434 |
|
C2 |
C1 |
H7 |
109.088 |
C3 |
C1 |
H6 |
109.088 |
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C3 |
C1 |
H7 |
109.434 |
F4 |
C2 |
H8 |
107.629 |
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F4 |
C2 |
H9 |
107.672 |
F5 |
C3 |
H10 |
107.629 |
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F5 |
C3 |
H11 |
107.672 |
H6 |
C1 |
H7 |
107.426 |
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H8 |
C2 |
H9 |
109.452 |
H10 |
C3 |
H11 |
109.452 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.