|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CF3COOH (trifluoroacetic acid)
1A' CS
1910171554
InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7) INChIKey=DTQVDTLACAAQTR-UHFFFAOYSA-N
LSDA/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0871 |
0.5867 |
0.0000 |
|
0.5617 |
0.1904 |
0.0000 |
| C2 |
-0.2899 |
-0.8941 |
0.0000 |
|
-0.8279 |
-0.4449 |
0.0000 |
| O3 |
0.8103 |
-1.6337 |
0.0000 |
|
-1.7521 |
0.5055 |
0.0000 |
| O4 |
-1.4173 |
-1.2952 |
0.0000 |
|
-1.0213 |
-1.6258 |
0.0000 |
| F5 |
-1.0052 |
1.3308 |
0.0000 |
|
1.4889 |
-0.7514 |
0.0000 |
| F6 |
0.8103 |
0.8819 |
1.0803 |
|
0.7230 |
0.9548 |
1.0803 |
| F7 |
0.8103 |
0.8819 |
-1.0803 |
|
0.7230 |
0.9548 |
-1.0803 |
| H8 |
0.5342 |
-2.5762 |
0.0000 |
|
-2.6302 |
0.0655 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
F5 |
F6 |
F7 |
H8 |
| C1 |
|
1.5280 |
2.3351 |
2.4093 |
1.3216 |
1.3332 |
1.3332 |
3.1943 |
| C2 |
1.5280 |
|
1.3257 |
1.1966 |
2.3370 |
2.3520 |
2.3520 |
1.8731 |
| O3 |
2.3351 |
1.3257 |
| 2.2531 |
3.4762 |
2.7378 |
2.7378 |
0.9821 |
| O4 |
2.4093 |
1.1966 |
2.2531 |
| 2.6581 |
3.2968 |
3.2968 |
2.3343 |
| F5 |
1.3216 |
2.3370 |
3.4762 |
2.6581 |
| 2.1598 |
2.1598 |
4.1993 |
| F6 |
1.3332 |
2.3520 |
2.7378 |
3.2968 |
2.1598 |
| 2.1607 |
3.6334 |
| F7 |
1.3332 |
2.3520 |
2.7378 |
3.2968 |
2.1598 |
2.1607 |
| 3.6334 |
| H8 |
3.1943 |
1.8731 |
0.9821 |
2.3343 |
4.1993 |
3.6334 |
3.6334 |
|
Maximum atom distance is 4.1993Å
between atoms F5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
109.626 |
|
C1 |
C2 |
O4 |
123.869 |
|
C2 |
C1 |
F5 |
109.981 |
|
C2 |
C1 |
F6 |
110.394 |
|
C2 |
C1 |
F7 |
110.394 |
|
O3 |
C2 |
O4 |
126.505 |
|
F5 |
C1 |
F6 |
108.883 |
|
F5 |
C1 |
F7 |
108.883 |
|
F6 |
C1 |
F7 |
108.259 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
O3 |
H8 |
107.581 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.