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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
M06-2X/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7676 |
-0.6087 |
-0.2653 |
|
-0.7454 |
-0.6236 |
-0.2927 |
| C2 |
0.4718 |
0.0202 |
0.3294 |
|
0.4660 |
0.0253 |
0.3372 |
| F3 |
-1.8532 |
0.1082 |
0.1406 |
|
-1.8575 |
0.0510 |
0.1142 |
| F4 |
1.5360 |
-0.7306 |
-0.0162 |
|
1.5568 |
-0.6853 |
-0.0107 |
| F5 |
0.6391 |
1.2512 |
-0.1827 |
|
0.6049 |
1.2734 |
-0.1408 |
| H6 |
-0.6872 |
-0.5813 |
-1.3569 |
|
-0.6496 |
-0.5657 |
-1.3819 |
| H7 |
-0.8556 |
-1.6446 |
0.0752 |
|
-0.8081 |
-1.6700 |
0.0200 |
| H8 |
0.4204 |
0.0982 |
1.4216 |
|
0.3961 |
0.0735 |
1.4300 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5117 |
1.3628 |
2.3203 |
2.3335 |
1.0949 |
1.0939 |
2.1809 |
| C2 |
1.5117 |
| 2.3343 |
1.3475 |
1.3438 |
2.1328 |
2.1443 |
1.0961 |
| F3 |
1.3628 |
2.3343 |
| 3.4950 |
2.7609 |
2.0193 |
2.0179 |
2.6096 |
| F4 |
2.3203 |
1.3475 |
3.4950 |
| 2.1817 |
2.6005 |
2.5619 |
1.9997 |
| F5 |
2.3335 |
1.3438 |
2.7609 |
2.1817 |
| 2.5488 |
3.2690 |
1.9877 |
| H6 |
1.0949 |
2.1328 |
2.0193 |
2.6005 |
2.5488 |
| 1.7916 |
3.0673 |
| H7 |
1.0939 |
2.1443 |
2.0179 |
2.5619 |
3.2690 |
1.7916 |
| 2.5452 |
| H8 |
2.1809 |
1.0961 |
2.6096 |
1.9997 |
1.9877 |
3.0673 |
2.5452 |
|
Maximum atom distance is 3.4950Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
108.347 |
|
C1 |
C2 |
F5 |
109.469 |
|
C2 |
C1 |
F3 |
108.484 |
|
F4 |
C2 |
F5 |
108.320 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
112.527 |
|
C2 |
C1 |
H6 |
108.760 |
|
C2 |
C1 |
H7 |
109.718 |
|
F3 |
C1 |
H6 |
110.014 |
|
F3 |
C1 |
H7 |
109.964 |
|
F4 |
C2 |
H8 |
109.406 |
|
F5 |
C2 |
H8 |
108.687 |
|
H6 |
C1 |
H7 |
109.872 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.