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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
HSEh1PBE/cc-pVTZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.7733 |
-0.5837 |
-0.2841 |
|
-0.7522 |
-0.5972 |
-0.3113 |
C2 |
0.4662 |
0.0201 |
0.3251 |
|
0.4604 |
0.0245 |
0.3330 |
F3 |
-1.8754 |
0.1090 |
0.1519 |
|
-1.8799 |
0.0532 |
0.1244 |
F4 |
1.5253 |
-0.7613 |
-0.0061 |
|
1.5460 |
-0.7185 |
-0.0010 |
F5 |
0.6834 |
1.2552 |
-0.1806 |
|
0.6507 |
1.2779 |
-0.1374 |
H6 |
-0.7088 |
-0.5191 |
-1.3725 |
|
-0.6728 |
-0.5026 |
-1.3966 |
H7 |
-0.8585 |
-1.6274 |
0.0254 |
|
-0.8128 |
-1.6506 |
-0.0301 |
H8 |
0.4105 |
0.1017 |
1.4141 |
|
0.3857 |
0.0762 |
1.4226 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
C1 |
|
1.5073 |
1.3728 |
2.3222 |
2.3483 |
1.0923 |
1.0920 |
2.1805 |
C2 |
1.5073 |
| 2.3497 |
1.3572 |
1.3522 |
2.1338 |
2.1351 |
1.0935 |
F3 |
1.3728 |
2.3497 |
| 3.5139 |
2.8235 |
2.0198 |
2.0163 |
2.6112 |
F4 |
2.3222 |
1.3572 |
3.5139 |
| 2.1922 |
2.6300 |
2.5364 |
2.0011 |
F5 |
2.3483 |
1.3522 |
2.8235 |
2.1922 |
| 2.5509 |
3.2756 |
1.9869 |
H6 |
1.0923 |
2.1338 |
2.0198 |
2.6300 |
2.5509 |
| 1.7902 |
3.0665 |
H7 |
1.0920 |
2.1351 |
2.0163 |
2.5364 |
3.2756 |
1.7902 |
| 2.5551 |
H8 |
2.1805 |
1.0935 |
2.6112 |
2.0011 |
1.9869 |
3.0665 |
2.5551 |
|
Maximum atom distance is 3.5139Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
108.207 |
|
C1 |
C2 |
F5 |
110.298 |
C2 |
C1 |
F3 |
109.252 |
|
F4 |
C2 |
F5 |
108.014 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
112.985 |
|
C2 |
C1 |
H6 |
109.297 |
C2 |
C1 |
H7 |
109.421 |
|
F3 |
C1 |
H6 |
109.514 |
F3 |
C1 |
H7 |
109.251 |
|
F4 |
C2 |
H8 |
109.011 |
F5 |
C2 |
H8 |
108.208 |
|
H6 |
C1 |
H7 |
110.090 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.