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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
CCSD(T)/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7671 |
-0.6090 |
-0.2694 |
|
-0.7449 |
-0.6236 |
-0.2969 |
| C2 |
0.4723 |
0.0211 |
0.3308 |
|
0.4664 |
0.0261 |
0.3386 |
| F3 |
-1.8612 |
0.1068 |
0.1428 |
|
-1.8654 |
0.0496 |
0.1162 |
| F4 |
1.5395 |
-0.7354 |
-0.0146 |
|
1.5603 |
-0.6903 |
-0.0092 |
| F5 |
0.6429 |
1.2564 |
-0.1834 |
|
0.6088 |
1.2786 |
-0.1411 |
| H6 |
-0.6880 |
-0.5746 |
-1.3606 |
|
-0.6505 |
-0.5586 |
-1.3854 |
| H7 |
-0.8551 |
-1.6465 |
0.0667 |
|
-0.8078 |
-1.6716 |
0.0112 |
| H8 |
0.4207 |
0.0993 |
1.4220 |
|
0.3963 |
0.0743 |
1.4305 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5144 |
1.3709 |
2.3240 |
2.3399 |
1.0946 |
1.0941 |
2.1848 |
| C2 |
1.5144 |
| 2.3426 |
1.3530 |
1.3489 |
2.1358 |
2.1477 |
1.0952 |
| F3 |
1.3709 |
2.3426 |
| 3.5069 |
2.7746 |
2.0250 |
2.0229 |
2.6160 |
| F4 |
2.3240 |
1.3530 |
3.5069 |
| 2.1908 |
2.6075 |
2.5634 |
2.0031 |
| F5 |
2.3399 |
1.3489 |
2.7746 |
2.1908 |
| 2.5514 |
3.2762 |
1.9914 |
| H6 |
1.0946 |
2.1358 |
2.0250 |
2.6075 |
2.5514 |
| 1.7928 |
3.0702 |
| H7 |
1.0941 |
2.1477 |
2.0229 |
2.5634 |
3.2762 |
1.7928 |
| 2.5519 |
| H8 |
2.1848 |
1.0952 |
2.6160 |
2.0031 |
1.9914 |
3.0702 |
2.5519 |
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Maximum atom distance is 3.5069Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
108.160 |
|
C1 |
C2 |
F5 |
109.484 |
|
C2 |
C1 |
F3 |
108.465 |
|
F4 |
C2 |
F5 |
108.356 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
112.709 |
|
C2 |
C1 |
H6 |
108.837 |
|
C2 |
C1 |
H7 |
109.797 |
|
F3 |
C1 |
H6 |
109.936 |
|
F3 |
C1 |
H7 |
109.790 |
|
F4 |
C2 |
H8 |
109.355 |
|
F5 |
C2 |
H8 |
108.688 |
|
H6 |
C1 |
H7 |
109.989 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.