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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
MP2/6-31G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.7557 |
-0.6149 |
-0.2754 |
|
-0.7336 |
-0.6287 |
-0.3027 |
C2 |
0.4656 |
0.0219 |
0.3351 |
|
0.4598 |
0.0264 |
0.3428 |
F3 |
-1.8732 |
0.0964 |
0.1442 |
|
-1.8772 |
0.0396 |
0.1174 |
F4 |
1.5528 |
-0.7397 |
-0.0128 |
|
1.5733 |
-0.6949 |
-0.0076 |
F5 |
0.6360 |
1.2741 |
-0.1835 |
|
0.6019 |
1.2959 |
-0.1409 |
H6 |
-0.6763 |
-0.5670 |
-1.3641 |
|
-0.6394 |
-0.5503 |
-1.3885 |
H7 |
-0.8423 |
-1.6539 |
0.0516 |
|
-0.7952 |
-1.6778 |
-0.0038 |
H8 |
0.4188 |
0.1017 |
1.4234 |
|
0.3946 |
0.0765 |
1.4319 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
C1 |
|
1.5066 |
1.3896 |
2.3267 |
2.3481 |
1.0927 |
1.0926 |
2.1860 |
C2 |
1.5066 |
| 2.3478 |
1.3722 |
1.3659 |
2.1303 |
2.1447 |
1.0922 |
F3 |
1.3896 |
2.3478 |
| 3.5300 |
2.7912 |
2.0366 |
2.0334 |
2.6249 |
F4 |
2.3267 |
1.3722 |
3.5300 |
| 2.2192 |
2.6123 |
2.5645 |
2.0141 |
F5 |
2.3481 |
1.3659 |
2.7912 |
2.2192 |
| 2.5506 |
3.2884 |
2.0009 |
H6 |
1.0927 |
2.1303 |
2.0366 |
2.6123 |
2.5506 |
| 1.7925 |
3.0686 |
H7 |
1.0926 |
2.1447 |
2.0334 |
2.5645 |
3.2884 |
1.7925 |
| 2.5602 |
H8 |
2.1860 |
1.0922 |
2.6249 |
2.0141 |
2.0009 |
3.0686 |
2.5602 |
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Maximum atom distance is 3.5300Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
107.749 |
|
C1 |
C2 |
F5 |
109.560 |
C2 |
C1 |
F3 |
108.254 |
|
F4 |
C2 |
F5 |
108.282 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
113.568 |
|
C2 |
C1 |
H6 |
109.043 |
C2 |
C1 |
H7 |
110.182 |
|
F3 |
C1 |
H6 |
109.684 |
F3 |
C1 |
H7 |
109.430 |
|
F4 |
C2 |
H8 |
109.095 |
F5 |
C2 |
H8 |
108.465 |
|
H6 |
C1 |
H7 |
110.217 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.