|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
mPW1PW91/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7562 |
-0.5861 |
-0.3083 |
|
0.7772 |
-0.5572 |
-0.3098 |
| C2 |
0.4618 |
0.0263 |
0.3344 |
|
-0.4674 |
0.0054 |
0.3275 |
| F3 |
-1.9026 |
0.0834 |
0.1609 |
|
1.8968 |
0.1330 |
0.1930 |
| F4 |
1.5462 |
-0.7781 |
0.0043 |
|
-1.5233 |
-0.8211 |
-0.0383 |
| F5 |
0.6751 |
1.2943 |
-0.1805 |
|
-0.7088 |
1.2787 |
-0.1611 |
| H6 |
-0.6643 |
-0.4841 |
-1.3918 |
|
0.6989 |
-0.4321 |
-1.3920 |
| H7 |
-0.7948 |
-1.6440 |
-0.0438 |
|
0.8418 |
-1.6196 |
-0.0694 |
| H8 |
0.3580 |
0.0908 |
1.4173 |
|
-0.3819 |
0.0472 |
1.4132 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5072 |
1.4081 |
2.3315 |
2.3666 |
1.0922 |
1.0911 |
2.1628 |
| C2 |
1.5072 |
| 2.3714 |
1.3900 |
1.3850 |
2.1233 |
2.1242 |
1.0898 |
| F3 |
1.4081 |
2.3714 |
| 3.5582 |
2.8683 |
2.0655 |
2.0623 |
2.5863 |
| F4 |
2.3315 |
1.3900 |
3.5582 |
| 2.2556 |
2.6309 |
2.4965 |
2.0405 |
| F5 |
2.3666 |
1.3850 |
2.8683 |
2.2556 |
| 2.5345 |
3.2883 |
2.0253 |
| H6 |
1.0922 |
2.1233 |
2.0655 |
2.6309 |
2.5345 |
| 1.7831 |
3.0442 |
| H7 |
1.0911 |
2.1242 |
2.0623 |
2.4965 |
3.2883 |
1.7831 |
| 2.5443 |
| H8 |
2.1628 |
1.0898 |
2.5863 |
2.0405 |
2.0253 |
3.0442 |
2.5443 |
|
Maximum atom distance is 3.5582Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.097 |
|
C1 |
C2 |
F5 |
109.751 |
|
C2 |
C1 |
F3 |
108.819 |
|
F4 |
C2 |
F5 |
108.746 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
111.768 |
|
C2 |
C1 |
H6 |
108.484 |
|
C2 |
C1 |
H7 |
108.614 |
|
F3 |
C1 |
H6 |
110.773 |
|
F3 |
C1 |
H7 |
110.578 |
|
F4 |
C2 |
H8 |
110.153 |
|
F5 |
C2 |
H8 |
109.263 |
|
H6 |
C1 |
H7 |
109.516 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.