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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
B3PW91/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9858 |
|
0.8497 |
0.4999 |
-0.0000 |
| C2 |
0.0000 |
1.2607 |
0.1433 |
|
0.1235 |
0.0727 |
1.2607 |
| C3 |
0.0000 |
-1.2607 |
0.1433 |
|
0.1235 |
0.0727 |
-1.2607 |
| F4 |
1.1515 |
1.3016 |
-0.6330 |
|
0.0383 |
-1.3135 |
1.3016 |
| F5 |
-1.1515 |
-1.3016 |
-0.6330 |
|
-1.1295 |
0.6715 |
-1.3016 |
| H6 |
0.8844 |
-0.0052 |
1.6357 |
|
1.8582 |
0.0671 |
-0.0052 |
| H7 |
-0.8844 |
0.0052 |
1.6357 |
|
0.9613 |
1.5917 |
0.0052 |
| H8 |
-0.8652 |
1.2754 |
-0.5285 |
|
-0.8942 |
0.4777 |
1.2754 |
| H9 |
-0.0210 |
2.1583 |
0.7729 |
|
0.6556 |
0.4100 |
2.1583 |
| H10 |
0.8652 |
-1.2754 |
-0.5285 |
|
-0.0168 |
-1.0137 |
-1.2754 |
| H11 |
0.0210 |
-2.1583 |
0.7729 |
|
0.6768 |
0.3739 |
-2.1583 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5163 |
1.5163 |
2.3750 |
2.3750 |
1.0975 |
1.0975 |
2.1606 |
2.1688 |
2.1606 |
2.1688 |
| C2 |
1.5163 |
| 2.5213 |
1.3894 |
2.9144 |
2.1475 |
2.1414 |
1.0955 |
1.0966 |
2.7625 |
3.4765 |
| C3 |
1.5163 |
2.5213 |
| 2.9144 |
1.3894 |
2.1414 |
2.1475 |
2.7625 |
3.4765 |
1.0955 |
1.0966 |
| F4 |
2.3750 |
1.3894 |
2.9144 |
| 3.4758 |
2.6317 |
3.3125 |
2.0196 |
2.0212 |
2.5950 |
3.9020 |
| F5 |
2.3750 |
2.9144 |
1.3894 |
3.4758 |
| 3.3125 |
2.6317 |
2.5950 |
3.9020 |
2.0196 |
2.0212 |
| H6 |
1.0975 |
2.1475 |
2.1414 |
2.6317 |
3.3125 |
| 1.7688 |
3.0634 |
2.4989 |
2.5095 |
2.4750 |
| H7 |
1.0975 |
2.1414 |
2.1475 |
3.3125 |
2.6317 |
1.7688 |
| 2.5095 |
2.4750 |
3.0634 |
2.4989 |
| H8 |
2.1606 |
1.0955 |
2.7625 |
2.0196 |
2.5950 |
3.0634 |
2.5095 |
| 1.7849 |
3.0823 |
3.7774 |
| H9 |
2.1688 |
1.0966 |
3.4765 |
2.0212 |
3.9020 |
2.4989 |
2.4750 |
1.7849 |
| 3.7774 |
4.3167 |
| H10 |
2.1606 |
2.7625 |
1.0955 |
2.5950 |
2.0196 |
2.5095 |
3.0634 |
3.0823 |
3.7774 |
| 1.7849 |
| H11 |
2.1688 |
3.4765 |
1.0966 |
3.9020 |
2.0212 |
2.4750 |
2.4989 |
3.7774 |
4.3167 |
1.7849 |
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Maximum atom distance is 4.3167Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
109.571 |
|
C1 |
C3 |
F5 |
109.571 |
|
C2 |
C1 |
C3 |
112.491 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.605 |
|
C1 |
C2 |
H9 |
111.194 |
|
C1 |
C3 |
H10 |
110.605 |
|
C1 |
C3 |
H11 |
111.194 |
|
C2 |
C1 |
H6 |
109.447 |
|
C2 |
C1 |
H7 |
108.970 |
|
C3 |
C1 |
H6 |
108.970 |
|
C3 |
C1 |
H7 |
109.447 |
|
F4 |
C2 |
H8 |
108.150 |
|
F4 |
C2 |
H9 |
108.212 |
|
F5 |
C3 |
H10 |
108.150 |
|
F5 |
C3 |
H11 |
108.212 |
|
H6 |
C1 |
H7 |
107.384 |
|
H8 |
C2 |
H9 |
109.026 |
|
H10 |
C3 |
H11 |
109.026 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.