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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
PBEPBE/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7775 |
-0.5882 |
-0.2885 |
|
-0.7563 |
-0.6016 |
-0.3158 |
| C2 |
0.4683 |
0.0205 |
0.3290 |
|
0.4624 |
0.0248 |
0.3369 |
| F3 |
-1.8972 |
0.1061 |
0.1536 |
|
-1.9016 |
0.0500 |
0.1258 |
| F4 |
1.5425 |
-0.7716 |
-0.0059 |
|
1.5633 |
-0.7287 |
-0.0008 |
| F5 |
0.6896 |
1.2724 |
-0.1816 |
|
0.6567 |
1.2951 |
-0.1380 |
| H6 |
-0.7123 |
-0.5177 |
-1.3849 |
|
-0.6763 |
-0.5009 |
-1.4089 |
| H7 |
-0.8605 |
-1.6415 |
0.0192 |
|
-0.8148 |
-1.6644 |
-0.0364 |
| H8 |
0.4142 |
0.1036 |
1.4267 |
|
0.3893 |
0.0779 |
1.4354 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5178 |
1.3897 |
2.3443 |
2.3719 |
1.1006 |
1.1005 |
2.2002 |
| C2 |
1.5178 |
| 2.3736 |
1.3760 |
1.3701 |
2.1496 |
2.1503 |
1.1022 |
| F3 |
1.3897 |
2.3736 |
| 3.5535 |
2.8574 |
2.0396 |
2.0364 |
2.6389 |
| F4 |
2.3443 |
1.3760 |
3.5535 |
| 2.2218 |
2.6553 |
2.5557 |
2.0227 |
| F5 |
2.3719 |
1.3701 |
2.8574 |
2.2218 |
| 2.5725 |
3.3067 |
2.0071 |
| H6 |
1.1006 |
2.1496 |
2.0396 |
2.6553 |
2.5725 |
| 1.8046 |
3.0920 |
| H7 |
1.1005 |
2.1503 |
2.0364 |
2.5557 |
3.3067 |
1.8046 |
| 2.5791 |
| H8 |
2.2002 |
1.1022 |
2.6389 |
2.0227 |
2.0071 |
3.0920 |
2.5791 |
|
Maximum atom distance is 3.5535Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
108.113 |
|
C1 |
C2 |
F5 |
110.328 |
|
C2 |
C1 |
F3 |
109.364 |
|
F4 |
C2 |
F5 |
108.011 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
113.279 |
|
C2 |
C1 |
H6 |
109.330 |
|
C2 |
C1 |
H7 |
109.389 |
|
F3 |
C1 |
H6 |
109.429 |
|
F3 |
C1 |
H7 |
109.173 |
|
F4 |
C2 |
H8 |
108.911 |
|
F5 |
C2 |
H8 |
108.068 |
|
H6 |
C1 |
H7 |
110.140 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.