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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
CID/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7607 |
-0.6031 |
-0.2767 |
|
0.7813 |
-0.5752 |
-0.2785 |
| C2 |
0.4645 |
0.0209 |
0.3305 |
|
-0.4699 |
0.0003 |
0.3234 |
| F3 |
-1.8610 |
0.1043 |
0.1466 |
|
1.8549 |
0.1518 |
0.1787 |
| F4 |
1.5340 |
-0.7411 |
-0.0104 |
|
-1.5125 |
-0.7825 |
-0.0522 |
| F5 |
0.6497 |
1.2571 |
-0.1829 |
|
-0.6815 |
1.2428 |
-0.1638 |
| H6 |
-0.6900 |
-0.5531 |
-1.3598 |
|
0.7259 |
-0.5014 |
-1.3612 |
| H7 |
-0.8519 |
-1.6367 |
0.0452 |
|
0.8963 |
-1.6133 |
0.0205 |
| H8 |
0.4143 |
0.1004 |
1.4118 |
|
-0.4386 |
0.0553 |
1.4069 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5030 |
1.3748 |
2.3143 |
2.3363 |
1.0866 |
1.0864 |
2.1740 |
| C2 |
1.5030 |
| 2.3343 |
1.3568 |
1.3513 |
2.1259 |
2.1359 |
1.0854 |
| F3 |
1.3748 |
2.3343 |
| 3.5023 |
2.7823 |
2.0181 |
2.0149 |
2.6034 |
| F4 |
2.3143 |
1.3568 |
3.5023 |
| 2.1920 |
2.6082 |
2.5491 |
1.9961 |
| F5 |
2.3363 |
1.3513 |
2.7823 |
2.1920 |
| 2.5411 |
3.2682 |
1.9840 |
| H6 |
1.0866 |
2.1259 |
2.0181 |
2.6082 |
2.5411 |
| 1.7817 |
3.0543 |
| H7 |
1.0864 |
2.1359 |
2.0149 |
2.5491 |
3.2682 |
1.7817 |
| 2.5473 |
| H8 |
2.1740 |
1.0854 |
2.6034 |
1.9961 |
1.9840 |
3.0543 |
2.5473 |
|
Maximum atom distance is 3.5023Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.934 |
|
C1 |
C2 |
F5 |
109.758 |
|
C2 |
C1 |
F3 |
108.325 |
|
F4 |
C2 |
F5 |
108.079 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
113.275 |
|
C2 |
C1 |
H6 |
109.301 |
|
C2 |
C1 |
H7 |
110.106 |
|
F3 |
C1 |
H6 |
109.593 |
|
F3 |
C1 |
H7 |
109.335 |
|
F4 |
C2 |
H8 |
109.137 |
|
F5 |
C2 |
H8 |
108.533 |
|
H6 |
C1 |
H7 |
110.152 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.