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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
CCSD=FULL/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7692 |
-0.5856 |
-0.2856 |
|
0.7899 |
-0.5567 |
-0.2869 |
| C2 |
0.4629 |
0.0191 |
0.3268 |
|
-0.4682 |
-0.0017 |
0.3199 |
| F3 |
-1.8690 |
0.1099 |
0.1520 |
|
1.8626 |
0.1591 |
0.1840 |
| F4 |
1.5219 |
-0.7558 |
-0.0057 |
|
-1.4993 |
-0.7982 |
-0.0473 |
| F5 |
0.6800 |
1.2499 |
-0.1810 |
|
-0.7127 |
1.2341 |
-0.1626 |
| H6 |
-0.7067 |
-0.5145 |
-1.3686 |
|
0.7417 |
-0.4618 |
-1.3689 |
| H7 |
-0.8573 |
-1.6235 |
0.0245 |
|
0.9030 |
-1.5987 |
0.0002 |
| H8 |
0.4058 |
0.1006 |
1.4088 |
|
-0.4297 |
0.0557 |
1.4042 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5030 |
1.3729 |
2.3144 |
2.3410 |
1.0872 |
1.0868 |
2.1731 |
| C2 |
1.5030 |
| 2.3403 |
1.3537 |
1.3490 |
2.1277 |
2.1290 |
1.0866 |
| F3 |
1.3729 |
2.3403 |
| 3.5032 |
2.8121 |
2.0133 |
2.0111 |
2.5989 |
| F4 |
2.3144 |
1.3537 |
3.5032 |
| 2.1822 |
2.6234 |
2.5326 |
1.9950 |
| F5 |
2.3410 |
1.3490 |
2.8121 |
2.1822 |
| 2.5390 |
3.2652 |
1.9809 |
| H6 |
1.0872 |
2.1277 |
2.0133 |
2.6234 |
2.5390 |
| 1.7869 |
3.0545 |
| H7 |
1.0868 |
2.1290 |
2.0111 |
2.5326 |
3.2652 |
1.7869 |
| 2.5464 |
| H8 |
2.1731 |
1.0866 |
2.5989 |
1.9950 |
1.9809 |
3.0545 |
2.5464 |
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Maximum atom distance is 3.5032Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
108.111 |
|
C1 |
C2 |
F5 |
110.220 |
|
C2 |
C1 |
F3 |
108.846 |
|
F4 |
C2 |
F5 |
107.692 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
113.128 |
|
C2 |
C1 |
H6 |
109.418 |
|
C2 |
C1 |
H7 |
109.543 |
|
F3 |
C1 |
H6 |
109.298 |
|
F3 |
C1 |
H7 |
109.144 |
|
F4 |
C2 |
H8 |
109.189 |
|
F5 |
C2 |
H8 |
108.360 |
|
H6 |
C1 |
H7 |
110.565 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.