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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
B3LYP/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7750 |
-0.5863 |
-0.2909 |
|
-0.7539 |
-0.5995 |
-0.3182 |
| C2 |
0.4661 |
0.0205 |
0.3278 |
|
0.4603 |
0.0247 |
0.3357 |
| F3 |
-1.8899 |
0.1070 |
0.1552 |
|
-1.8943 |
0.0512 |
0.1275 |
| F4 |
1.5356 |
-0.7687 |
-0.0041 |
|
1.5562 |
-0.7261 |
0.0010 |
| F5 |
0.6893 |
1.2656 |
-0.1814 |
|
0.6566 |
1.2882 |
-0.1379 |
| H6 |
-0.7119 |
-0.5091 |
-1.3788 |
|
-0.6762 |
-0.4924 |
-1.4026 |
| H7 |
-0.8609 |
-1.6320 |
0.0132 |
|
-0.8154 |
-1.6547 |
-0.0423 |
| H8 |
0.4113 |
0.1018 |
1.4159 |
|
0.3864 |
0.0762 |
1.4244 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5137 |
1.3866 |
2.3355 |
2.3633 |
1.0925 |
1.0924 |
2.1894 |
| C2 |
1.5137 |
| 2.3639 |
1.3700 |
1.3636 |
2.1403 |
2.1425 |
1.0924 |
| F3 |
1.3866 |
2.3639 |
| 3.5393 |
2.8475 |
2.0298 |
2.0256 |
2.6239 |
| F4 |
2.3355 |
1.3700 |
3.5393 |
| 2.2104 |
2.6474 |
2.5473 |
2.0096 |
| F5 |
2.3633 |
1.3636 |
2.8475 |
2.2104 |
| 2.5586 |
3.2919 |
1.9957 |
| H6 |
1.0925 |
2.1403 |
2.0298 |
2.6474 |
2.5586 |
| 1.7947 |
3.0733 |
| H7 |
1.0924 |
2.1425 |
2.0256 |
2.5473 |
3.2919 |
1.7947 |
| 2.5675 |
| H8 |
2.1894 |
1.0924 |
2.6239 |
2.0096 |
1.9957 |
3.0733 |
2.5675 |
|
Maximum atom distance is 3.5393Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
108.068 |
|
C1 |
C2 |
F5 |
110.338 |
|
C2 |
C1 |
F3 |
109.109 |
|
F4 |
C2 |
F5 |
107.923 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
113.315 |
|
C2 |
C1 |
H6 |
109.354 |
|
C2 |
C1 |
H7 |
109.534 |
|
F3 |
C1 |
H6 |
109.358 |
|
F3 |
C1 |
H7 |
109.013 |
|
F4 |
C2 |
H8 |
108.869 |
|
F5 |
C2 |
H8 |
108.189 |
|
H6 |
C1 |
H7 |
110.450 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.