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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/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7628 |
-0.6078 |
-0.2748 |
|
-0.7409 |
-0.6218 |
-0.3020 |
| C2 |
0.4685 |
0.0222 |
0.3322 |
|
0.4626 |
0.0268 |
0.3400 |
| F3 |
-1.8754 |
0.1007 |
0.1447 |
|
-1.8795 |
0.0440 |
0.1179 |
| F4 |
1.5469 |
-0.7461 |
-0.0123 |
|
1.5676 |
-0.7016 |
-0.0071 |
| F5 |
0.6487 |
1.2702 |
-0.1827 |
|
0.6148 |
1.2923 |
-0.1401 |
| H6 |
-0.6869 |
-0.5635 |
-1.3639 |
|
-0.6500 |
-0.5472 |
-1.3883 |
| H7 |
-0.8485 |
-1.6471 |
0.0513 |
|
-0.8017 |
-1.6712 |
-0.0039 |
| H8 |
0.4197 |
0.1012 |
1.4203 |
|
0.3954 |
0.0762 |
1.4288 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5104 |
1.3842 |
2.3287 |
2.3512 |
1.0927 |
1.0926 |
2.1850 |
| C2 |
1.5104 |
| 2.3527 |
1.3682 |
1.3621 |
2.1341 |
2.1447 |
1.0920 |
| F3 |
1.3842 |
2.3527 |
| 3.5290 |
2.8011 |
2.0322 |
2.0294 |
2.6258 |
| F4 |
2.3287 |
1.3682 |
3.5290 |
| 2.2139 |
2.6172 |
2.5600 |
2.0102 |
| F5 |
2.3512 |
1.3621 |
2.8011 |
2.2139 |
| 2.5577 |
3.2874 |
1.9971 |
| H6 |
1.0927 |
2.1341 |
2.0322 |
2.6172 |
2.5577 |
| 1.7897 |
3.0689 |
| H7 |
1.0926 |
2.1447 |
2.0294 |
2.5600 |
3.2874 |
1.7897 |
| 2.5572 |
| H8 |
2.1850 |
1.0920 |
2.6258 |
2.0102 |
1.9971 |
3.0689 |
2.5572 |
|
Maximum atom distance is 3.5290Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.885 |
|
C1 |
C2 |
F5 |
109.765 |
|
C2 |
C1 |
F3 |
108.660 |
|
F4 |
C2 |
F5 |
108.362 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
113.216 |
|
C2 |
C1 |
H6 |
109.085 |
|
C2 |
C1 |
H7 |
109.921 |
|
F3 |
C1 |
H6 |
109.704 |
|
F3 |
C1 |
H7 |
109.481 |
|
F4 |
C2 |
H8 |
109.072 |
|
F5 |
C2 |
H8 |
108.436 |
|
H6 |
C1 |
H7 |
109.968 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.