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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
B2PLYP=FULLultrafine/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 |
0.9798 |
|
0.0000 |
0.9798 |
0.0000 |
| C2 |
0.0000 |
1.2582 |
0.1361 |
|
1.0790 |
0.1361 |
-0.6472 |
| C3 |
0.0000 |
-1.2582 |
0.1361 |
|
-1.0790 |
0.1361 |
0.6472 |
| F4 |
1.1753 |
1.3050 |
-0.6198 |
|
1.7236 |
-0.6198 |
0.3366 |
| F5 |
-1.1753 |
-1.3050 |
-0.6198 |
|
-1.7236 |
-0.6198 |
-0.3366 |
| H6 |
0.8840 |
-0.0036 |
1.6246 |
|
0.4516 |
1.6246 |
0.7599 |
| H7 |
-0.8840 |
0.0036 |
1.6246 |
|
-0.4516 |
1.6246 |
-0.7599 |
| H8 |
-0.8404 |
1.2593 |
-0.5591 |
|
0.6477 |
-0.5591 |
-1.3684 |
| H9 |
-0.0314 |
2.1554 |
0.7565 |
|
1.8322 |
0.7565 |
-1.1356 |
| H10 |
0.8404 |
-1.2593 |
-0.5591 |
|
-0.6477 |
-0.5591 |
1.3684 |
| H11 |
0.0314 |
-2.1554 |
0.7565 |
|
-1.8322 |
0.7565 |
1.1356 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5149 |
1.5149 |
2.3755 |
2.3755 |
1.0941 |
1.0941 |
2.1588 |
2.1672 |
2.1588 |
2.1672 |
| C2 |
1.5149 |
| 2.5163 |
1.3981 |
2.9193 |
2.1422 |
2.1380 |
1.0906 |
1.0913 |
2.7436 |
3.4696 |
| C3 |
1.5149 |
2.5163 |
| 2.9193 |
1.3981 |
2.1380 |
2.1422 |
2.7436 |
3.4696 |
1.0906 |
1.0913 |
| F4 |
2.3755 |
1.3981 |
2.9193 |
| 3.5124 |
2.6142 |
3.3123 |
2.0171 |
2.0183 |
2.5868 |
3.8957 |
| F5 |
2.3755 |
2.9193 |
1.3981 |
3.5124 |
| 3.3123 |
2.6142 |
2.5868 |
3.8957 |
2.0171 |
2.0183 |
| H6 |
1.0941 |
2.1422 |
2.1380 |
2.6142 |
3.3123 |
| 1.7680 |
3.0556 |
2.5005 |
2.5193 |
2.4720 |
| H7 |
1.0941 |
2.1380 |
2.1422 |
3.3123 |
2.6142 |
1.7680 |
| 2.5193 |
2.4720 |
3.0556 |
2.5005 |
| H8 |
2.1588 |
1.0906 |
2.7436 |
2.0171 |
2.5868 |
3.0556 |
2.5193 |
| 1.7855 |
3.0279 |
3.7618 |
| H9 |
2.1672 |
1.0913 |
3.4696 |
2.0183 |
3.8957 |
2.5005 |
2.4720 |
1.7855 |
| 3.7618 |
4.3112 |
| H10 |
2.1588 |
2.7436 |
1.0906 |
2.5868 |
2.0171 |
2.5193 |
3.0556 |
3.0279 |
3.7618 |
| 1.7855 |
| H11 |
2.1672 |
3.4696 |
1.0913 |
3.8957 |
2.0183 |
2.4720 |
2.5005 |
3.7618 |
4.3112 |
1.7855 |
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Maximum atom distance is 4.3112Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
109.201 |
|
C1 |
C3 |
F5 |
109.201 |
|
C2 |
C1 |
C3 |
112.308 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.847 |
|
C1 |
C2 |
H9 |
111.482 |
|
C1 |
C3 |
H10 |
110.847 |
|
C1 |
C3 |
H11 |
111.482 |
|
C2 |
C1 |
H6 |
109.326 |
|
C2 |
C1 |
H7 |
108.994 |
|
C3 |
C1 |
H6 |
108.994 |
|
C3 |
C1 |
H7 |
109.326 |
|
F4 |
C2 |
H8 |
107.645 |
|
F4 |
C2 |
H9 |
107.699 |
|
F5 |
C3 |
H10 |
107.645 |
|
F5 |
C3 |
H11 |
107.699 |
|
H6 |
C1 |
H7 |
107.789 |
|
H8 |
C2 |
H9 |
109.835 |
|
H10 |
C3 |
H11 |
109.835 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.