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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 CH3CF3 (Ethane, 1,1,1-trifluoro-)
1A1 C3V
1910171554
InChI=1S/C2H3F3/c1-2(3,4)5/h1H3 INChIKey=UJPMYEOUBPIPHQ-UHFFFAOYSA-N
PBEPBE/Def2TZVPP
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.5022 |
|
1.5022 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0156 |
|
0.0156 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
-0.9757 |
1.8397 |
|
1.8397 |
-0.8119 |
-0.5412 |
| H4 |
0.8450 |
0.4879 |
1.8397 |
|
1.8397 |
-0.0628 |
0.9737 |
| H5 |
-0.8450 |
0.4879 |
1.8397 |
|
1.8397 |
0.8746 |
-0.4325 |
| F6 |
0.0000 |
1.5699 |
-0.5417 |
|
-0.5417 |
1.3062 |
0.8708 |
| F7 |
-1.3596 |
-0.7849 |
-0.5417 |
|
-0.5417 |
0.1010 |
-1.5666 |
| F8 |
1.3596 |
-0.7849 |
-0.5417 |
|
-0.5417 |
-1.4073 |
0.6958 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
F6 |
F7 |
F8 |
| C1 |
|
1.4867 |
1.0324 |
1.0324 |
1.0324 |
2.5773 |
2.5773 |
2.5773 |
| C2 |
1.4867 |
| 2.0687 |
2.0687 |
2.0687 |
1.6659 |
1.6659 |
1.6659 |
| H3 |
1.0324 |
2.0687 |
| 1.6900 |
1.6900 |
3.4858 |
2.7488 |
2.7488 |
| H4 |
1.0324 |
2.0687 |
1.6900 |
| 1.6900 |
2.7488 |
3.4858 |
2.7488 |
| H5 |
1.0324 |
2.0687 |
1.6900 |
1.6900 |
| 2.7488 |
2.7488 |
3.4858 |
| F6 |
2.5773 |
1.6659 |
3.4858 |
2.7488 |
2.7488 |
| 2.7191 |
2.7191 |
| F7 |
2.5773 |
1.6659 |
2.7488 |
3.4858 |
2.7488 |
2.7191 |
| 2.7191 |
| F8 |
2.5773 |
1.6659 |
2.7488 |
2.7488 |
3.4858 |
2.7191 |
2.7191 |
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Maximum atom distance is 3.4858Å
between atoms H4 and F7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.544 |
|
C1 |
C2 |
F7 |
109.544 |
|
C1 |
C2 |
F8 |
109.544 |
|
F6 |
C2 |
F7 |
109.399 |
|
F6 |
C2 |
F8 |
109.399 |
|
F7 |
C2 |
F8 |
109.399 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H3 |
109.076 |
|
C2 |
C1 |
H4 |
109.076 |
|
C2 |
C1 |
H5 |
109.076 |
|
H3 |
C1 |
H4 |
109.863 |
|
H3 |
C1 |
H5 |
109.863 |
|
H4 |
C1 |
H5 |
109.863 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.