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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
B3LYP/6-311+G(3df,2p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9596 |
|
0.0000 |
0.9596 |
0.0000 |
| C2 |
0.0000 |
1.2673 |
0.1287 |
|
1.0898 |
0.1287 |
-0.6467 |
| C3 |
0.0000 |
-1.2673 |
0.1287 |
|
-1.0898 |
0.1287 |
0.6467 |
| F4 |
1.1893 |
1.3544 |
-0.6035 |
|
1.7717 |
-0.6035 |
0.3316 |
| F5 |
-1.1893 |
-1.3544 |
-0.6035 |
|
-1.7717 |
-0.6035 |
-0.3316 |
| H6 |
0.8803 |
-0.0070 |
1.6078 |
|
0.4432 |
1.6078 |
0.7606 |
| H7 |
-0.8803 |
0.0070 |
1.6078 |
|
-0.4432 |
1.6078 |
-0.7606 |
| H8 |
-0.8219 |
1.2788 |
-0.5875 |
|
0.6803 |
-0.5875 |
-1.3594 |
| H9 |
-0.0563 |
2.1550 |
0.7599 |
|
1.8245 |
0.7599 |
-1.1482 |
| H10 |
0.8219 |
-1.2788 |
-0.5875 |
|
-0.6803 |
-0.5875 |
1.3594 |
| H11 |
0.0563 |
-2.1550 |
0.7599 |
|
-1.8245 |
0.7599 |
1.1482 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5153 |
1.5153 |
2.3858 |
2.3858 |
1.0932 |
1.0932 |
2.1689 |
2.1650 |
2.1689 |
2.1650 |
| C2 |
1.5153 |
| 2.5345 |
1.3994 |
2.9705 |
2.1416 |
2.1333 |
1.0902 |
1.0907 |
2.7696 |
3.4804 |
| C3 |
1.5153 |
2.5345 |
| 2.9705 |
1.3994 |
2.1333 |
2.1416 |
2.7696 |
3.4804 |
1.0902 |
1.0907 |
| F4 |
2.3858 |
1.3994 |
2.9705 |
| 3.6050 |
2.6151 |
3.3149 |
2.0127 |
2.0128 |
2.6588 |
3.9317 |
| F5 |
2.3858 |
2.9705 |
1.3994 |
3.6050 |
| 3.3149 |
2.6151 |
2.6588 |
3.9317 |
2.0127 |
2.0128 |
| H6 |
1.0932 |
2.1416 |
2.1333 |
2.6151 |
3.3149 |
| 1.7606 |
3.0610 |
2.5041 |
2.5377 |
2.4519 |
| H7 |
1.0932 |
2.1333 |
2.1416 |
3.3149 |
2.6151 |
1.7606 |
| 2.5377 |
2.4519 |
3.0610 |
2.5041 |
| H8 |
2.1689 |
1.0902 |
2.7696 |
2.0127 |
2.6588 |
3.0610 |
2.5377 |
| 1.7802 |
3.0403 |
3.7917 |
| H9 |
2.1650 |
1.0907 |
3.4804 |
2.0128 |
3.9317 |
2.5041 |
2.4519 |
1.7802 |
| 3.7917 |
4.3115 |
| H10 |
2.1689 |
2.7696 |
1.0902 |
2.6588 |
2.0127 |
2.5377 |
3.0610 |
3.0403 |
3.7917 |
| 1.7802 |
| H11 |
2.1650 |
3.4804 |
1.0907 |
3.9317 |
2.0128 |
2.4519 |
2.5041 |
3.7917 |
4.3115 |
1.7802 |
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Maximum atom distance is 4.3115Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
109.815 |
|
C1 |
C3 |
F5 |
109.815 |
|
C2 |
C1 |
C3 |
113.500 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.655 |
|
C1 |
C2 |
H9 |
111.310 |
|
C1 |
C3 |
H10 |
111.655 |
|
C1 |
C3 |
H11 |
111.310 |
|
C2 |
C1 |
H6 |
109.298 |
|
C2 |
C1 |
H7 |
108.649 |
|
C3 |
C1 |
H6 |
108.649 |
|
C3 |
C1 |
H7 |
109.298 |
|
F4 |
C2 |
H8 |
107.238 |
|
F4 |
C2 |
H9 |
107.214 |
|
F5 |
C3 |
H10 |
107.238 |
|
F5 |
C3 |
H11 |
107.214 |
|
H6 |
C1 |
H7 |
107.263 |
|
H8 |
C2 |
H9 |
109.428 |
|
H10 |
C3 |
H11 |
109.428 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.