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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
MP3=FULL/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7601 |
-0.6078 |
-0.2781 |
|
-0.7381 |
-0.6215 |
-0.3057 |
| C2 |
0.4654 |
0.0210 |
0.3329 |
|
0.4595 |
0.0255 |
0.3406 |
| F3 |
-1.8682 |
0.1014 |
0.1469 |
|
-1.8724 |
0.0446 |
0.1200 |
| F4 |
1.5433 |
-0.7415 |
-0.0106 |
|
1.5639 |
-0.6970 |
-0.0054 |
| F5 |
0.6459 |
1.2649 |
-0.1836 |
|
0.6120 |
1.2871 |
-0.1407 |
| H6 |
-0.6848 |
-0.5546 |
-1.3672 |
|
-0.6480 |
-0.5377 |
-1.3916 |
| H7 |
-0.8488 |
-1.6485 |
0.0431 |
|
-0.8017 |
-1.6724 |
-0.0128 |
| H8 |
0.4134 |
0.1003 |
1.4210 |
|
0.3889 |
0.0746 |
1.4295 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5068 |
1.3826 |
2.3227 |
2.3436 |
1.0929 |
1.0928 |
2.1830 |
| C2 |
1.5068 |
| 2.3424 |
1.3643 |
1.3589 |
2.1317 |
2.1444 |
1.0922 |
| F3 |
1.3826 |
2.3424 |
| 3.5176 |
2.7899 |
2.0306 |
2.0279 |
2.6132 |
| F4 |
2.3227 |
1.3643 |
3.5176 |
| 2.2048 |
2.6153 |
2.5588 |
2.0087 |
| F5 |
2.3436 |
1.3589 |
2.7899 |
2.2048 |
| 2.5460 |
3.2823 |
1.9963 |
| H6 |
1.0929 |
2.1317 |
2.0306 |
2.6153 |
2.5460 |
| 1.7923 |
3.0674 |
| H7 |
1.0928 |
2.1444 |
2.0279 |
2.5588 |
3.2823 |
1.7923 |
| 2.5593 |
| H8 |
2.1830 |
1.0922 |
2.6132 |
2.0087 |
1.9963 |
3.0674 |
2.5593 |
|
Maximum atom distance is 3.5176Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.893 |
|
C1 |
C2 |
F5 |
109.626 |
|
C2 |
C1 |
F3 |
108.248 |
|
F4 |
C2 |
F5 |
108.118 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
113.299 |
|
C2 |
C1 |
H6 |
109.129 |
|
C2 |
C1 |
H7 |
110.134 |
|
F3 |
C1 |
H6 |
109.671 |
|
F3 |
C1 |
H7 |
109.457 |
|
F4 |
C2 |
H8 |
109.205 |
|
F5 |
C2 |
H8 |
108.577 |
|
H6 |
C1 |
H7 |
110.171 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.