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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
G3B3
This model chemistry uses a geometry from
B3LYP/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7704 |
-0.6014 |
-0.2763 |
|
-0.7487 |
-0.6154 |
-0.3036 |
| C2 |
0.4711 |
0.0223 |
0.3303 |
|
0.4653 |
0.0270 |
0.3381 |
| F3 |
-1.8816 |
0.1044 |
0.1464 |
|
-1.8858 |
0.0477 |
0.1193 |
| F4 |
1.5441 |
-0.7543 |
-0.0111 |
|
1.5650 |
-0.7101 |
-0.0059 |
| F5 |
0.6627 |
1.2694 |
-0.1824 |
|
0.6290 |
1.2918 |
-0.1396 |
| H6 |
-0.6972 |
-0.5570 |
-1.3685 |
|
-0.6604 |
-0.5407 |
-1.3931 |
| H7 |
-0.8547 |
-1.6448 |
0.0465 |
|
-0.8081 |
-1.6688 |
-0.0088 |
| H8 |
0.4198 |
0.1013 |
1.4216 |
|
0.3953 |
0.0762 |
1.4301 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5160 |
1.3826 |
2.3347 |
2.3585 |
1.0956 |
1.0954 |
2.1893 |
| C2 |
1.5160 |
| 2.3613 |
1.3679 |
1.3619 |
2.1416 |
2.1488 |
1.0953 |
| F3 |
1.3826 |
2.3613 |
| 3.5352 |
2.8176 |
2.0335 |
2.0308 |
2.6310 |
| F4 |
2.3347 |
1.3679 |
3.5352 |
| 2.2140 |
2.6277 |
2.5594 |
2.0122 |
| F5 |
2.3585 |
1.3619 |
2.8176 |
2.2140 |
| 2.5675 |
3.2935 |
1.9991 |
| H6 |
1.0956 |
2.1416 |
2.0335 |
2.6277 |
2.5675 |
| 1.7918 |
3.0766 |
| H7 |
1.0954 |
2.1488 |
2.0308 |
2.5594 |
3.2935 |
1.7918 |
| 2.5620 |
| H8 |
2.1893 |
1.0953 |
2.6310 |
2.0122 |
1.9991 |
3.0766 |
2.5620 |
|
Maximum atom distance is 3.5352Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.986 |
|
C1 |
C2 |
F5 |
109.939 |
|
C2 |
C1 |
F3 |
109.014 |
|
F4 |
C2 |
F5 |
108.389 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
112.965 |
|
C2 |
C1 |
H6 |
109.117 |
|
C2 |
C1 |
H7 |
109.702 |
|
F3 |
C1 |
H6 |
109.741 |
|
F3 |
C1 |
H7 |
109.522 |
|
F4 |
C2 |
H8 |
109.053 |
|
F5 |
C2 |
H8 |
108.413 |
|
H6 |
C1 |
H7 |
109.729 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.