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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
B1B95/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7732 |
-0.5802 |
-0.2862 |
|
-0.7522 |
-0.5934 |
-0.3136 |
| C2 |
0.4647 |
0.0204 |
0.3261 |
|
0.4589 |
0.0245 |
0.3340 |
| F3 |
-1.8760 |
0.1081 |
0.1531 |
|
-1.8804 |
0.0525 |
0.1256 |
| F4 |
1.5235 |
-0.7632 |
-0.0049 |
|
1.5441 |
-0.7207 |
-0.0001 |
| F5 |
0.6859 |
1.2553 |
-0.1809 |
|
0.6534 |
1.2780 |
-0.1373 |
| H6 |
-0.7028 |
-0.5102 |
-1.3808 |
|
-0.6669 |
-0.4928 |
-1.4047 |
| H7 |
-0.8522 |
-1.6337 |
0.0144 |
|
-0.8065 |
-1.6563 |
-0.0416 |
| H8 |
0.4043 |
0.1013 |
1.4214 |
|
0.3794 |
0.0749 |
1.4299 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5059 |
1.3722 |
2.3211 |
2.3471 |
1.0991 |
1.0985 |
2.1833 |
| C2 |
1.5059 |
| 2.3487 |
1.3582 |
1.3532 |
2.1350 |
2.1371 |
1.0999 |
| F3 |
1.3722 |
2.3487 |
| 3.5130 |
2.8269 |
2.0277 |
2.0252 |
2.6093 |
| F4 |
2.3211 |
1.3582 |
3.5130 |
| 2.1925 |
2.6294 |
2.5303 |
2.0086 |
| F5 |
2.3471 |
1.3532 |
2.8269 |
2.1925 |
| 2.5466 |
3.2788 |
1.9946 |
| H6 |
1.0991 |
2.1350 |
2.0277 |
2.6294 |
2.5466 |
| 1.7976 |
3.0744 |
| H7 |
1.0985 |
2.1371 |
2.0252 |
2.5303 |
3.2788 |
1.7976 |
| 2.5630 |
| H8 |
2.1833 |
1.0999 |
2.6093 |
2.0086 |
1.9946 |
3.0744 |
2.5630 |
|
Maximum atom distance is 3.5130Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
108.159 |
|
C1 |
C2 |
F5 |
110.240 |
|
C2 |
C1 |
F3 |
109.297 |
|
F4 |
C2 |
F5 |
107.921 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
112.901 |
|
C2 |
C1 |
H6 |
109.083 |
|
C2 |
C1 |
H7 |
109.289 |
|
F3 |
C1 |
H6 |
109.780 |
|
F3 |
C1 |
H7 |
109.610 |
|
F4 |
C2 |
H8 |
109.147 |
|
F5 |
C2 |
H8 |
108.354 |
|
H6 |
C1 |
H7 |
109.765 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.