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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
B2PLYP=FULL/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7698 |
-0.5929 |
-0.2923 |
|
-0.7483 |
-0.6061 |
-0.3198 |
| C2 |
0.4630 |
0.0202 |
0.3318 |
|
0.4571 |
0.0243 |
0.3397 |
| F3 |
-1.8905 |
0.1054 |
0.1553 |
|
-1.8949 |
0.0491 |
0.1274 |
| F4 |
1.5410 |
-0.7665 |
-0.0049 |
|
1.5618 |
-0.7233 |
0.0005 |
| F5 |
0.6830 |
1.2698 |
-0.1830 |
|
0.6499 |
1.2925 |
-0.1393 |
| H6 |
-0.7147 |
-0.5135 |
-1.3779 |
|
-0.6786 |
-0.4969 |
-1.4020 |
| H7 |
-0.8646 |
-1.6342 |
0.0161 |
|
-0.8186 |
-1.6573 |
-0.0398 |
| H8 |
0.4183 |
0.1054 |
1.4171 |
|
0.3932 |
0.0800 |
1.4259 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5117 |
1.3943 |
2.3351 |
2.3649 |
1.0899 |
1.0901 |
2.1957 |
| C2 |
1.5117 |
| 2.3617 |
1.3764 |
1.3693 |
2.1436 |
2.1446 |
1.0895 |
| F3 |
1.3943 |
2.3617 |
| 3.5442 |
2.8449 |
2.0289 |
2.0244 |
2.6311 |
| F4 |
2.3351 |
1.3764 |
3.5442 |
| 2.2169 |
2.6528 |
2.5574 |
2.0107 |
| F5 |
2.3649 |
1.3693 |
2.8449 |
2.2169 |
| 2.5615 |
3.2967 |
1.9966 |
| H6 |
1.0899 |
2.1436 |
2.0289 |
2.6528 |
2.5615 |
| 1.7949 |
3.0787 |
| H7 |
1.0901 |
2.1446 |
2.0244 |
2.5574 |
3.2967 |
1.7949 |
| 2.5758 |
| H8 |
2.1957 |
1.0895 |
2.6311 |
2.0107 |
1.9966 |
3.0787 |
2.5758 |
|
Maximum atom distance is 3.5442Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.811 |
|
C1 |
C2 |
F5 |
110.239 |
|
C2 |
C1 |
F3 |
108.651 |
|
F4 |
C2 |
F5 |
107.688 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
114.171 |
|
C2 |
C1 |
H6 |
109.901 |
|
C2 |
C1 |
H7 |
109.971 |
|
F3 |
C1 |
H6 |
108.899 |
|
F3 |
C1 |
H7 |
108.525 |
|
F4 |
C2 |
H8 |
108.695 |
|
F5 |
C2 |
H8 |
108.044 |
|
H6 |
C1 |
H7 |
110.845 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.