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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
B2PLYP=FULL/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0837 |
0.5786 |
0.0000 |
|
0.5518 |
0.1931 |
0.0000 |
C2 |
-0.2978 |
-0.8985 |
0.0000 |
|
-0.8247 |
-0.4645 |
0.0000 |
O3 |
0.8355 |
-1.6589 |
0.0000 |
|
-1.7883 |
0.5019 |
0.0000 |
O4 |
-1.4541 |
-1.3200 |
0.0000 |
|
-1.0167 |
-1.6803 |
0.0000 |
F5 |
-1.0483 |
1.3661 |
0.0000 |
|
1.5417 |
-0.7669 |
0.0000 |
F6 |
0.8355 |
0.8930 |
1.1234 |
|
0.7162 |
0.9912 |
1.1234 |
F7 |
0.8355 |
0.8930 |
-1.1234 |
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0.7162 |
0.9912 |
-1.1234 |
H8 |
0.6296 |
-2.6186 |
0.0000 |
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-2.6907 |
0.1158 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
O4 |
F5 |
F6 |
F7 |
H8 |
C1 |
|
1.5256 |
2.3604 |
2.4433 |
1.3790 |
1.3878 |
1.3878 |
3.2434 |
C2 |
1.5256 |
|
1.3647 |
1.2308 |
2.3857 |
2.3991 |
2.3991 |
1.9541 |
O3 |
2.3604 |
1.3647 |
| 2.3146 |
3.5636 |
2.7882 |
2.7882 |
0.9815 |
O4 |
2.4433 |
1.2308 |
2.3146 |
| 2.7165 |
3.3767 |
3.3767 |
2.4552 |
F5 |
1.3790 |
2.3857 |
3.5636 |
2.7165 |
| 2.2438 |
2.2438 |
4.3235 |
F6 |
1.3878 |
2.3991 |
2.7882 |
3.3767 |
2.2438 |
| 2.2468 |
3.6926 |
F7 |
1.3878 |
2.3991 |
2.7882 |
3.3767 |
2.2438 |
2.2468 |
| 3.6926 |
H8 |
3.2434 |
1.9541 |
0.9815 |
2.4552 |
4.3235 |
3.6926 |
3.6926 |
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Maximum atom distance is 4.3235Å
between atoms F5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
109.380 |
|
C1 |
C2 |
O4 |
124.509 |
C2 |
C1 |
F5 |
110.342 |
|
C2 |
C1 |
F6 |
110.782 |
C2 |
C1 |
F7 |
110.782 |
|
O3 |
C2 |
O4 |
126.112 |
F5 |
C1 |
F6 |
108.381 |
|
F5 |
C1 |
F7 |
108.381 |
F6 |
C1 |
F7 |
108.087 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
O3 |
H8 |
111.749 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.