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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=FULL/6-31G(2df,p)
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.7687 |
-0.6041 |
-0.2702 |
|
0.7894 |
-0.5759 |
-0.2720 |
C2 |
0.4715 |
0.0210 |
0.3279 |
|
-0.4768 |
0.0000 |
0.3208 |
F3 |
-1.8640 |
0.1068 |
0.1435 |
|
1.8578 |
0.1550 |
0.1756 |
F4 |
1.5375 |
-0.7405 |
-0.0132 |
|
-1.5157 |
-0.7824 |
-0.0550 |
F5 |
0.6500 |
1.2572 |
-0.1821 |
|
-0.6822 |
1.2427 |
-0.1629 |
H6 |
-0.6926 |
-0.5702 |
-1.3597 |
|
0.7290 |
-0.5182 |
-1.3615 |
H7 |
-0.8539 |
-1.6411 |
0.0621 |
|
0.8987 |
-1.6177 |
0.0372 |
H8 |
0.4181 |
0.0986 |
1.4175 |
|
-0.4423 |
0.0532 |
1.4126 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
C1 |
|
1.5121 |
1.3697 |
2.3245 |
2.3420 |
1.0927 |
1.0923 |
2.1796 |
C2 |
1.5121 |
| 2.3443 |
1.3537 |
1.3492 |
2.1337 |
2.1423 |
1.0937 |
F3 |
1.3697 |
2.3443 |
| 3.5089 |
2.7838 |
2.0223 |
2.0203 |
2.6136 |
F4 |
2.3245 |
1.3537 |
3.5089 |
| 2.1925 |
2.6106 |
2.5564 |
2.0010 |
F5 |
2.3420 |
1.3492 |
2.7838 |
2.1925 |
| 2.5552 |
3.2743 |
1.9886 |
H6 |
1.0927 |
2.1337 |
2.0223 |
2.6106 |
2.5552 |
| 1.7872 |
3.0650 |
H7 |
1.0923 |
2.1423 |
2.0203 |
2.5564 |
3.2743 |
1.7872 |
| 2.5459 |
H8 |
2.1796 |
1.0937 |
2.6136 |
2.0010 |
1.9886 |
3.0650 |
2.5459 |
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Maximum atom distance is 3.5089Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
108.280 |
|
C1 |
C2 |
F5 |
109.740 |
C2 |
C1 |
F3 |
108.775 |
|
F4 |
C2 |
F5 |
108.422 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
112.545 |
|
C2 |
C1 |
H6 |
108.934 |
C2 |
C1 |
H7 |
109.637 |
|
F3 |
C1 |
H6 |
109.923 |
F3 |
C1 |
H7 |
109.783 |
|
F4 |
C2 |
H8 |
109.234 |
F5 |
C2 |
H8 |
108.538 |
|
H6 |
C1 |
H7 |
109.768 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.