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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
B2PLYP=FULLultrafine/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7522 |
-0.6027 |
-0.3151 |
|
-0.7310 |
-0.6137 |
-0.3427 |
| C2 |
0.4532 |
0.0205 |
0.3401 |
|
0.4473 |
0.0234 |
0.3477 |
| F3 |
-1.9209 |
0.0815 |
0.1651 |
|
-1.9247 |
0.0265 |
0.1367 |
| F4 |
1.5757 |
-0.7781 |
0.0038 |
|
1.5957 |
-0.7362 |
0.0084 |
| F5 |
0.6705 |
1.3118 |
-0.1837 |
|
0.6380 |
1.3334 |
-0.1386 |
| H6 |
-0.6945 |
-0.4872 |
-1.3974 |
|
-0.6600 |
-0.4680 |
-1.4206 |
| H7 |
-0.8304 |
-1.6551 |
-0.0424 |
|
-0.7851 |
-1.6747 |
-0.0989 |
| H8 |
0.3909 |
0.0994 |
1.4231 |
|
0.3665 |
0.0717 |
1.4312 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5069 |
1.4369 |
2.3562 |
2.3889 |
1.0900 |
1.0900 |
2.1957 |
| C2 |
1.5069 |
| 2.3814 |
1.4180 |
1.4103 |
2.1434 |
2.1451 |
1.0876 |
| F3 |
1.4369 |
2.3814 |
| 3.6043 |
2.8898 |
2.0661 |
2.0611 |
2.6320 |
| F4 |
2.3562 |
1.4180 |
3.6043 |
| 2.2852 |
2.6836 |
2.5613 |
2.0465 |
| F5 |
2.3889 |
1.4103 |
2.8898 |
2.2852 |
| 2.5638 |
3.3279 |
2.0322 |
| H6 |
1.0900 |
2.1434 |
2.0661 |
2.6836 |
2.5638 |
| 1.7940 |
3.0785 |
| H7 |
1.0900 |
2.1451 |
2.0611 |
2.5613 |
3.3279 |
1.7940 |
| 2.5918 |
| H8 |
2.1957 |
1.0876 |
2.6320 |
2.0465 |
2.0322 |
3.0785 |
2.5918 |
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Maximum atom distance is 3.6043Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.286 |
|
C1 |
C2 |
F5 |
109.903 |
|
C2 |
C1 |
F3 |
107.962 |
|
F4 |
C2 |
F5 |
107.795 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
114.651 |
|
C2 |
C1 |
H6 |
110.218 |
|
C2 |
C1 |
H7 |
110.357 |
|
F3 |
C1 |
H6 |
108.932 |
|
F3 |
C1 |
H7 |
108.533 |
|
F4 |
C2 |
H8 |
108.807 |
|
F5 |
C2 |
H8 |
108.194 |
|
H6 |
C1 |
H7 |
110.765 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.