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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=FULL/STO-3G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.0141 |
|
0.0000 |
1.0141 |
0.0000 |
| C2 |
0.0000 |
1.2974 |
0.1312 |
|
1.1293 |
0.1312 |
-0.6387 |
| C3 |
0.0000 |
-1.2974 |
0.1312 |
|
-1.1293 |
0.1312 |
0.6387 |
| F4 |
1.1736 |
1.3910 |
-0.6384 |
|
1.7885 |
-0.6384 |
0.3368 |
| F5 |
-1.1736 |
-1.3910 |
-0.6384 |
|
-1.7885 |
-0.6384 |
-0.3368 |
| H6 |
0.8933 |
-0.0090 |
1.6603 |
|
0.4319 |
1.6603 |
0.7820 |
| H7 |
-0.8933 |
0.0090 |
1.6603 |
|
-0.4319 |
1.6603 |
-0.7820 |
| H8 |
-0.8932 |
1.2767 |
-0.5370 |
|
0.6715 |
-0.5370 |
-1.4060 |
| H9 |
-0.0949 |
2.1904 |
0.7930 |
|
1.8599 |
0.7930 |
-1.1609 |
| H10 |
0.8932 |
-1.2767 |
-0.5370 |
|
-0.6715 |
-0.5370 |
1.4060 |
| H11 |
0.0949 |
-2.1904 |
0.7930 |
|
-1.8599 |
0.7930 |
1.1609 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5693 |
1.5693 |
2.4582 |
2.4582 |
1.1026 |
1.1026 |
2.1986 |
2.2036 |
2.1986 |
2.2036 |
| C2 |
1.5693 |
| 2.5948 |
1.4065 |
3.0327 |
2.2007 |
2.1900 |
1.1157 |
1.1156 |
2.8054 |
3.5513 |
| C3 |
1.5693 |
2.5948 |
| 3.0327 |
1.4065 |
2.1900 |
2.2007 |
2.8054 |
3.5513 |
1.1157 |
1.1156 |
| F4 |
2.4582 |
1.4065 |
3.0327 |
| 3.6399 |
2.7061 |
3.3862 |
2.0725 |
2.0729 |
2.6843 |
4.0049 |
| F5 |
2.4582 |
3.0327 |
1.4065 |
3.6399 |
| 3.3862 |
2.7061 |
2.6843 |
4.0049 |
2.0725 |
2.0729 |
| H6 |
1.1026 |
2.2007 |
2.1900 |
2.7061 |
3.3862 |
| 1.7866 |
3.1101 |
2.5625 |
2.5368 |
2.4796 |
| H7 |
1.1026 |
2.1900 |
2.2007 |
3.3862 |
2.7061 |
1.7866 |
| 2.5368 |
2.4796 |
3.1101 |
2.5625 |
| H8 |
2.1986 |
1.1157 |
2.8054 |
2.0725 |
2.6843 |
3.1101 |
2.5368 |
| 1.8003 |
3.1162 |
3.8426 |
| H9 |
2.2036 |
1.1156 |
3.5513 |
2.0729 |
4.0049 |
2.5625 |
2.4796 |
1.8003 |
| 3.8426 |
4.3849 |
| H10 |
2.1986 |
2.8054 |
1.1157 |
2.6843 |
2.0725 |
2.5368 |
3.1101 |
3.1162 |
3.8426 |
| 1.8003 |
| H11 |
2.2036 |
3.5513 |
1.1156 |
4.0049 |
2.0729 |
2.4796 |
2.5625 |
3.8426 |
4.3849 |
1.8003 |
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Maximum atom distance is 4.3849Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
111.275 |
|
C1 |
C3 |
F5 |
111.275 |
|
C2 |
C1 |
C3 |
111.527 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
108.759 |
|
C1 |
C2 |
H9 |
109.150 |
|
C1 |
C3 |
H10 |
108.759 |
|
C1 |
C3 |
H11 |
109.150 |
|
C2 |
C1 |
H6 |
109.664 |
|
C2 |
C1 |
H7 |
108.846 |
|
C3 |
C1 |
H6 |
108.846 |
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C3 |
C1 |
H7 |
109.664 |
|
F4 |
C2 |
H8 |
109.973 |
|
F4 |
C2 |
H9 |
110.015 |
|
F5 |
C3 |
H10 |
109.973 |
|
F5 |
C3 |
H11 |
110.015 |
|
H6 |
C1 |
H7 |
108.234 |
|
H8 |
C2 |
H9 |
107.583 |
|
H10 |
C3 |
H11 |
107.583 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.