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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
MP2/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.9778 |
|
0.0000 |
0.9778 |
0.0000 |
| C2 |
0.0000 |
1.2592 |
0.1424 |
|
1.0834 |
0.1424 |
-0.6418 |
| C3 |
0.0000 |
-1.2592 |
0.1424 |
|
-1.0834 |
0.1424 |
0.6418 |
| F4 |
1.1671 |
1.3116 |
-0.6263 |
|
1.7233 |
-0.6263 |
0.3357 |
| F5 |
-1.1671 |
-1.3116 |
-0.6263 |
|
-1.7233 |
-0.6263 |
-0.3357 |
| H6 |
0.8833 |
-0.0079 |
1.6203 |
|
0.4433 |
1.6203 |
0.7640 |
| H7 |
-0.8833 |
0.0079 |
1.6203 |
|
-0.4433 |
1.6203 |
-0.7640 |
| H8 |
-0.8457 |
1.2791 |
-0.5435 |
|
0.6695 |
-0.5435 |
-1.3796 |
| H9 |
-0.0170 |
2.1485 |
0.7719 |
|
1.8399 |
0.7719 |
-1.1096 |
| H10 |
0.8457 |
-1.2791 |
-0.5435 |
|
-0.6695 |
-0.5435 |
1.3796 |
| H11 |
0.0170 |
-2.1485 |
0.7719 |
|
-1.8399 |
0.7719 |
1.1096 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
F5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5111 |
1.5111 |
2.3781 |
2.3781 |
1.0922 |
1.0922 |
2.1600 |
2.1584 |
2.1600 |
2.1584 |
| C2 |
1.5111 |
| 2.5184 |
1.3985 |
2.9261 |
2.1377 |
2.1284 |
1.0891 |
1.0897 |
2.7620 |
3.4654 |
| C3 |
1.5111 |
2.5184 |
| 2.9261 |
1.3985 |
2.1284 |
2.1377 |
2.7620 |
3.4654 |
1.0891 |
1.0897 |
| F4 |
2.3781 |
1.3985 |
2.9261 |
| 3.5114 |
2.6208 |
3.3091 |
2.0148 |
2.0143 |
2.6119 |
3.9051 |
| F5 |
2.3781 |
2.9261 |
1.3985 |
3.5114 |
| 3.3091 |
2.6208 |
2.6119 |
3.9051 |
2.0148 |
2.0143 |
| H6 |
1.0922 |
2.1377 |
2.1284 |
2.6208 |
3.3091 |
| 1.7666 |
3.0541 |
2.4860 |
2.5098 |
2.4601 |
| H7 |
1.0922 |
2.1284 |
2.1377 |
3.3091 |
2.6208 |
1.7666 |
| 2.5098 |
2.4601 |
3.0541 |
2.4860 |
| H8 |
2.1600 |
1.0891 |
2.7620 |
2.0148 |
2.6119 |
3.0541 |
2.5098 |
| 1.7812 |
3.0669 |
3.7714 |
| H9 |
2.1584 |
1.0897 |
3.4654 |
2.0143 |
3.9051 |
2.4860 |
2.4601 |
1.7812 |
| 3.7714 |
4.2971 |
| H10 |
2.1600 |
2.7620 |
1.0891 |
2.6119 |
2.0148 |
2.5098 |
3.0541 |
3.0669 |
3.7714 |
| 1.7812 |
| H11 |
2.1584 |
3.4654 |
1.0897 |
3.9051 |
2.0143 |
2.4601 |
2.4860 |
3.7714 |
4.2971 |
1.7812 |
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Maximum atom distance is 4.2971Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
109.578 |
|
C1 |
C3 |
F5 |
109.578 |
|
C2 |
C1 |
C3 |
112.876 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.310 |
|
C1 |
C2 |
H9 |
111.143 |
|
C1 |
C3 |
H10 |
111.310 |
|
C1 |
C3 |
H11 |
111.143 |
|
C2 |
C1 |
H6 |
109.343 |
|
C2 |
C1 |
H7 |
108.611 |
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C3 |
C1 |
H6 |
108.611 |
|
C3 |
C1 |
H7 |
109.343 |
|
F4 |
C2 |
H8 |
107.532 |
|
F4 |
C2 |
H9 |
107.456 |
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F5 |
C3 |
H10 |
107.532 |
|
F5 |
C3 |
H11 |
107.456 |
|
H6 |
C1 |
H7 |
107.940 |
|
H8 |
C2 |
H9 |
109.679 |
|
H10 |
C3 |
H11 |
109.679 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.