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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
mPW1PW91/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7684 |
-0.5975 |
-0.2734 |
|
-0.7468 |
-0.6116 |
-0.3005 |
| C2 |
0.4698 |
0.0225 |
0.3290 |
|
0.4639 |
0.0272 |
0.3368 |
| F3 |
-1.8718 |
0.1056 |
0.1446 |
|
-1.8760 |
0.0491 |
0.1177 |
| F4 |
1.5343 |
-0.7513 |
-0.0119 |
|
1.5551 |
-0.7072 |
-0.0068 |
| F5 |
0.6616 |
1.2618 |
-0.1816 |
|
0.6280 |
1.2842 |
-0.1390 |
| H6 |
-0.6922 |
-0.5570 |
-1.3637 |
|
-0.6554 |
-0.5408 |
-1.3881 |
| H7 |
-0.8502 |
-1.6387 |
0.0503 |
|
-0.8037 |
-1.6628 |
-0.0048 |
| H8 |
0.4172 |
0.1008 |
1.4195 |
|
0.3928 |
0.0758 |
1.4279 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5100 |
1.3735 |
2.3225 |
2.3474 |
1.0937 |
1.0935 |
2.1814 |
| C2 |
1.5100 |
| 2.3503 |
1.3594 |
1.3540 |
2.1333 |
2.1400 |
1.0945 |
| F3 |
1.3735 |
2.3503 |
| 3.5157 |
2.8039 |
2.0262 |
2.0237 |
2.6201 |
| F4 |
2.3225 |
1.3594 |
3.5157 |
| 2.2006 |
2.6119 |
2.5450 |
2.0056 |
| F5 |
2.3474 |
1.3540 |
2.8039 |
2.2006 |
| 2.5570 |
3.2791 |
1.9927 |
| H6 |
1.0937 |
2.1333 |
2.0262 |
2.6119 |
2.5570 |
| 1.7873 |
3.0675 |
| H7 |
1.0935 |
2.1400 |
2.0237 |
2.5450 |
3.2791 |
1.7873 |
| 2.5508 |
| H8 |
2.1814 |
1.0945 |
2.6201 |
2.0056 |
1.9927 |
3.0675 |
2.5508 |
|
Maximum atom distance is 3.5157Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.961 |
|
C1 |
C2 |
F5 |
109.972 |
|
C2 |
C1 |
F3 |
109.099 |
|
F4 |
C2 |
F5 |
108.388 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
112.793 |
|
C2 |
C1 |
H6 |
108.986 |
|
C2 |
C1 |
H7 |
109.527 |
|
F3 |
C1 |
H6 |
109.898 |
|
F3 |
C1 |
H7 |
109.709 |
|
F4 |
C2 |
H8 |
109.155 |
|
F5 |
C2 |
H8 |
108.481 |
|
H6 |
C1 |
H7 |
109.604 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.