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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
MP2/STO-3G
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.8605 |
-0.5131 |
-0.3559 |
|
-0.8419 |
-0.5231 |
-0.3847 |
C2 |
0.4944 |
0.0174 |
0.3150 |
|
0.4884 |
0.0203 |
0.3240 |
F3 |
-1.9789 |
0.1186 |
0.2044 |
|
-1.9843 |
0.0664 |
0.1728 |
F4 |
1.5429 |
-0.8598 |
0.0252 |
|
1.5624 |
-0.8237 |
0.0289 |
F5 |
0.8329 |
1.2788 |
-0.1784 |
|
0.8049 |
1.3024 |
-0.1289 |
H6 |
-0.8121 |
-0.3256 |
-1.4556 |
|
-0.7794 |
-0.3043 |
-1.4779 |
H7 |
-0.9104 |
-1.6172 |
-0.1946 |
|
-0.8680 |
-1.6322 |
-0.2544 |
H8 |
0.3468 |
0.0784 |
1.4336 |
|
0.3206 |
0.0469 |
1.4410 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
C1 |
| 1.6023 |
1.4013 |
2.4581 |
2.4719 |
1.1166 |
1.1170 |
2.2382 |
C2 |
1.6023 |
| 2.4778 |
1.3975 |
1.3961 |
2.2270 |
2.2148 |
1.1299 |
F3 |
1.4013 |
2.4778 |
| 3.6596 |
3.0657 |
2.0771 |
2.0770 |
2.6308 |
F4 |
2.4581 |
1.3975 |
3.6596 |
| 2.2626 |
2.8327 |
2.5770 |
2.0723 |
F5 |
2.4719 |
1.3961 |
3.0657 |
2.2626 |
| 2.6290 |
3.3803 |
2.0677 |
H6 |
1.1166 |
2.2270 |
2.0771 |
2.8327 |
2.6290 |
| 1.8078 |
3.1390 |
H7 |
1.1170 |
2.2148 |
2.0770 |
2.5770 |
3.3803 |
1.8078 |
| 2.6659 |
H8 |
2.2382 |
1.1299 |
2.6308 |
2.0723 |
2.0677 |
3.1390 |
2.6659 |
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Maximum atom distance is 3.6596Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
109.866 |
|
C1 |
C2 |
F5 |
110.867 |
C2 |
C1 |
F3 |
110.991 |
|
F4 |
C2 |
F5 |
108.175 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
108.779 |
|
C2 |
C1 |
H6 |
108.670 |
C2 |
C1 |
H7 |
107.736 |
|
F3 |
C1 |
H6 |
110.652 |
F3 |
C1 |
H7 |
110.623 |
|
F4 |
C2 |
H8 |
109.706 |
F5 |
C2 |
H8 |
109.436 |
|
H6 |
C1 |
H7 |
108.064 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.