|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2FCH2CH2F (1,3-difluoropropane)
1A C2
1910171554
InChI=1S/C3H6F2/c4-2-1-3-5/h1-3H2 INChIKey=OOLOYCGJRJFTPM-UHFFFAOYSA-N
PBEPBEultrafine/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 |
0.9944 |
|
0.0000 |
0.9944 |
0.0000 |
| C2 |
0.0000 |
1.2635 |
0.1445 |
|
1.0884 |
0.1445 |
-0.6418 |
| C3 |
0.0000 |
-1.2635 |
0.1445 |
|
-1.0884 |
0.1445 |
0.6418 |
| F4 |
1.1612 |
1.2987 |
-0.6381 |
|
1.7085 |
-0.6381 |
0.3406 |
| F5 |
-1.1612 |
-1.2987 |
-0.6381 |
|
-1.7085 |
-0.6381 |
-0.3406 |
| H6 |
0.8911 |
-0.0053 |
1.6490 |
|
0.4480 |
1.6490 |
0.7703 |
| H7 |
-0.8911 |
0.0053 |
1.6490 |
|
-0.4480 |
1.6490 |
-0.7703 |
| H8 |
-0.8742 |
1.2698 |
-0.5316 |
|
0.6497 |
-0.5316 |
-1.3980 |
| H9 |
-0.0247 |
2.1716 |
0.7750 |
|
1.8581 |
0.7750 |
-1.1243 |
| H10 |
0.8742 |
-1.2698 |
-0.5316 |
|
-0.6497 |
-0.5316 |
1.3980 |
| H11 |
0.0247 |
-2.1716 |
0.7750 |
|
-1.8581 |
0.7750 |
1.1243 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5228 |
1.5228 |
2.3875 |
2.3875 |
1.1057 |
1.1057 |
2.1692 |
2.1828 |
2.1692 |
2.1828 |
| C2 |
1.5228 |
| 2.5271 |
1.4007 |
2.9199 |
2.1605 |
2.1543 |
1.1051 |
1.1058 |
2.7639 |
3.4926 |
| C3 |
1.5228 |
2.5271 |
| 2.9199 |
1.4007 |
2.1543 |
2.1605 |
2.7639 |
3.4926 |
1.1051 |
1.1058 |
| F4 |
2.3875 |
1.4007 |
2.9199 |
| 3.4843 |
2.6466 |
3.3340 |
2.0384 |
2.0409 |
2.5867 |
3.9156 |
| F5 |
2.3875 |
2.9199 |
1.4007 |
3.4843 |
| 3.3340 |
2.6466 |
2.5867 |
3.9156 |
2.0384 |
2.0409 |
| H6 |
1.1057 |
2.1605 |
2.1543 |
2.6466 |
3.3340 |
| 1.7822 |
3.0817 |
2.5182 |
2.5207 |
2.4915 |
| H7 |
1.1057 |
2.1543 |
2.1605 |
3.3340 |
2.6466 |
1.7822 |
| 2.5207 |
2.4915 |
3.0817 |
2.5182 |
| H8 |
2.1692 |
1.1051 |
2.7639 |
2.0384 |
2.5867 |
3.0817 |
2.5207 |
| 1.8006 |
3.0833 |
3.7893 |
| H9 |
2.1828 |
1.1058 |
3.4926 |
2.0409 |
3.9156 |
2.5182 |
2.4915 |
1.8006 |
| 3.7893 |
4.3435 |
| H10 |
2.1692 |
2.7639 |
1.1051 |
2.5867 |
2.0384 |
2.5207 |
3.0817 |
3.0833 |
3.7893 |
| 1.8006 |
| H11 |
2.1828 |
3.4926 |
1.1058 |
3.9156 |
2.0409 |
2.4915 |
2.5182 |
3.7893 |
4.3435 |
1.8006 |
|
Maximum atom distance is 4.3435Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
109.431 |
|
C1 |
C3 |
F5 |
109.431 |
|
C2 |
C1 |
C3 |
112.143 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.251 |
|
C1 |
C2 |
H9 |
111.291 |
|
C1 |
C3 |
H10 |
110.251 |
|
C1 |
C3 |
H11 |
111.291 |
|
C2 |
C1 |
H6 |
109.538 |
|
C2 |
C1 |
H7 |
109.054 |
|
C3 |
C1 |
H6 |
109.054 |
|
C3 |
C1 |
H7 |
109.538 |
|
F4 |
C2 |
H8 |
108.295 |
|
F4 |
C2 |
H9 |
108.447 |
|
F5 |
C3 |
H10 |
108.295 |
|
F5 |
C3 |
H11 |
108.447 |
|
H6 |
C1 |
H7 |
107.399 |
|
H8 |
C2 |
H9 |
109.056 |
|
H10 |
C3 |
H11 |
109.056 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.