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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 CF3COOH (trifluoroacetic acid)
1A' CS
1910171554
InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7) INChIKey=DTQVDTLACAAQTR-UHFFFAOYSA-N
MP2=FULL/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0875 |
0.5899 |
0.0000 |
|
0.5649 |
0.1912 |
0.0000 |
| C2 |
-0.3000 |
-0.8888 |
0.0000 |
|
-0.8212 |
-0.4535 |
0.0000 |
| O3 |
0.8116 |
-1.6247 |
0.0000 |
|
-1.7432 |
0.5093 |
0.0000 |
| O4 |
-1.4283 |
-1.2910 |
0.0000 |
|
-1.0160 |
-1.6354 |
0.0000 |
| F5 |
-0.9920 |
1.3422 |
0.0000 |
|
1.4974 |
-0.7371 |
0.0000 |
| F6 |
0.8116 |
0.8660 |
1.0770 |
|
0.7076 |
0.9529 |
1.0770 |
| F7 |
0.8116 |
0.8660 |
-1.0770 |
|
0.7076 |
0.9529 |
-1.0770 |
| H8 |
0.5281 |
-2.5501 |
0.0000 |
|
-2.6034 |
0.0655 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
F5 |
F6 |
F7 |
H8 |
| C1 |
|
1.5287 |
2.3299 |
2.4157 |
1.3158 |
1.3268 |
1.3268 |
3.1708 |
| C2 |
1.5287 |
|
1.3331 |
1.1979 |
2.3359 |
2.3399 |
2.3399 |
1.8563 |
| O3 |
2.3299 |
1.3331 |
| 2.2646 |
3.4721 |
2.7136 |
2.7136 |
0.9679 |
| O4 |
2.4157 |
1.1979 |
2.2646 |
| 2.6691 |
3.2909 |
3.2909 |
2.3266 |
| F5 |
1.3158 |
2.3359 |
3.4721 |
2.6691 |
| 2.1540 |
2.1540 |
4.1787 |
| F6 |
1.3268 |
2.3399 |
2.7136 |
3.2909 |
2.1540 |
| 2.1541 |
3.5931 |
| F7 |
1.3268 |
2.3399 |
2.7136 |
3.2909 |
2.1540 |
2.1541 |
| 3.5931 |
| H8 |
3.1708 |
1.8563 |
0.9679 |
2.3266 |
4.1787 |
3.5931 |
3.5931 |
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Maximum atom distance is 4.1787Å
between atoms F5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
108.818 |
|
C1 |
C2 |
O4 |
124.305 |
|
C2 |
C1 |
F5 |
110.185 |
|
C2 |
C1 |
F6 |
109.855 |
|
C2 |
C1 |
F7 |
109.855 |
|
O3 |
C2 |
O4 |
126.876 |
|
F5 |
C1 |
F6 |
109.193 |
|
F5 |
C1 |
F7 |
109.193 |
|
F6 |
C1 |
F7 |
108.532 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
O3 |
H8 |
106.474 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.