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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
wB97X-D/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7785 |
-0.5801 |
-0.2881 |
|
0.7990 |
-0.5511 |
-0.2890 |
| C2 |
0.4671 |
0.0207 |
0.3257 |
|
-0.4725 |
-0.0002 |
0.3185 |
| F3 |
-1.8832 |
0.1108 |
0.1546 |
|
1.8767 |
0.1595 |
0.1875 |
| F4 |
1.5263 |
-0.7686 |
-0.0043 |
|
-1.5037 |
-0.8105 |
-0.0470 |
| F5 |
0.6940 |
1.2578 |
-0.1813 |
|
-0.7264 |
1.2420 |
-0.1629 |
| H6 |
-0.7123 |
-0.5103 |
-1.3849 |
|
0.7478 |
-0.4570 |
-1.3848 |
| H7 |
-0.8601 |
-1.6348 |
0.0155 |
|
0.9056 |
-1.6101 |
-0.0090 |
| H8 |
0.4071 |
0.1017 |
1.4227 |
|
-0.4319 |
0.0563 |
1.4179 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5130 |
1.3760 |
2.3299 |
2.3575 |
1.1010 |
1.1005 |
2.1903 |
| C2 |
1.5130 |
| 2.3582 |
1.3615 |
1.3562 |
2.1445 |
2.1443 |
1.1016 |
| F3 |
1.3760 |
2.3582 |
| 3.5247 |
2.8409 |
2.0314 |
2.0280 |
2.6180 |
| F4 |
2.3299 |
1.3615 |
3.5247 |
| 2.1978 |
2.6427 |
2.5388 |
2.0115 |
| F5 |
2.3575 |
1.3562 |
2.8409 |
2.1978 |
| 2.5598 |
3.2896 |
1.9980 |
| H6 |
1.1010 |
2.1445 |
2.0314 |
2.6427 |
2.5598 |
| 1.8020 |
3.0839 |
| H7 |
1.1005 |
2.1443 |
2.0280 |
2.5388 |
3.2896 |
1.8020 |
| 2.5694 |
| H8 |
2.1903 |
1.1016 |
2.6180 |
2.0115 |
1.9980 |
3.0839 |
2.5694 |
|
Maximum atom distance is 3.5247Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
108.179 |
|
C1 |
C2 |
F5 |
110.385 |
|
C2 |
C1 |
F3 |
109.335 |
|
F4 |
C2 |
F5 |
107.940 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
112.855 |
|
C2 |
C1 |
H6 |
109.235 |
|
C2 |
C1 |
H7 |
109.249 |
|
F3 |
C1 |
H6 |
109.691 |
|
F3 |
C1 |
H7 |
109.444 |
|
F4 |
C2 |
H8 |
109.045 |
|
F5 |
C2 |
H8 |
108.318 |
|
H6 |
C1 |
H7 |
109.871 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.