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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 CHF2CH2F (Ethane, 1,1,2-trifluoro)
1A C1
1910171554
InChI=1S/C2H3F3/c3-1-2(4)5/h2H,1H2 INChIKey=WGZYQOSEVSXDNI-UHFFFAOYSA-N
MP2=FULL/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7551 |
-0.6135 |
-0.2756 |
|
-0.7330 |
-0.6272 |
-0.3029 |
| C2 |
0.4652 |
0.0219 |
0.3346 |
|
0.4594 |
0.0263 |
0.3422 |
| F3 |
-1.8714 |
0.0962 |
0.1445 |
|
-1.8753 |
0.0395 |
0.1177 |
| F4 |
1.5509 |
-0.7392 |
-0.0125 |
|
1.5715 |
-0.6945 |
-0.0073 |
| F5 |
0.6359 |
1.2726 |
-0.1833 |
|
0.6018 |
1.2943 |
-0.1407 |
| H6 |
-0.6757 |
-0.5643 |
-1.3640 |
|
-0.6389 |
-0.5475 |
-1.3883 |
| H7 |
-0.8414 |
-1.6528 |
0.0495 |
|
-0.7944 |
-1.6766 |
-0.0059 |
| H8 |
0.4176 |
0.1015 |
1.4226 |
|
0.3934 |
0.0762 |
1.4311 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5050 |
1.3879 |
2.3244 |
2.3454 |
1.0924 |
1.0924 |
2.1841 |
| C2 |
1.5050 |
| 2.3455 |
1.3706 |
1.3644 |
2.1284 |
2.1431 |
1.0920 |
| F3 |
1.3879 |
2.3455 |
| 3.5263 |
2.7889 |
2.0350 |
2.0320 |
2.6217 |
| F4 |
2.3244 |
1.3706 |
3.5263 |
| 2.2167 |
2.6105 |
2.5616 |
2.0126 |
| F5 |
2.3454 |
1.3644 |
2.7889 |
2.2167 |
| 2.5472 |
3.2855 |
1.9995 |
| H6 |
1.0924 |
2.1284 |
2.0350 |
2.6105 |
2.5472 |
| 1.7917 |
3.0665 |
| H7 |
1.0924 |
2.1431 |
2.0320 |
2.5616 |
3.2855 |
1.7917 |
| 2.5589 |
| H8 |
2.1841 |
1.0920 |
2.6217 |
2.0126 |
1.9995 |
3.0665 |
2.5589 |
|
Maximum atom distance is 3.5263Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.770 |
|
C1 |
C2 |
F5 |
109.545 |
|
C2 |
C1 |
F3 |
108.275 |
|
F4 |
C2 |
F5 |
108.289 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
113.541 |
|
C2 |
C1 |
H6 |
109.024 |
|
C2 |
C1 |
H7 |
110.185 |
|
F3 |
C1 |
H6 |
109.693 |
|
F3 |
C1 |
H7 |
109.444 |
|
F4 |
C2 |
H8 |
109.107 |
|
F5 |
C2 |
H8 |
108.468 |
|
H6 |
C1 |
H7 |
110.190 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.