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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
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0854 |
0.5883 |
0.0000 |
|
0.5646 |
0.1862 |
0.0000 |
| C2 |
-0.2896 |
-0.8926 |
0.0000 |
|
-0.8288 |
-0.4400 |
0.0000 |
| O3 |
0.8062 |
-1.6380 |
0.0000 |
|
-1.7530 |
0.5098 |
0.0000 |
| O4 |
-1.4111 |
-1.2882 |
0.0000 |
|
-1.0239 |
-1.6131 |
0.0000 |
| F5 |
-0.9987 |
1.3385 |
0.0000 |
|
1.4914 |
-0.7513 |
0.0000 |
| F6 |
0.8062 |
0.8752 |
1.0775 |
|
0.7221 |
0.9458 |
1.0775 |
| F7 |
0.8062 |
0.8752 |
-1.0775 |
|
0.7221 |
0.9458 |
-1.0775 |
| H8 |
0.5403 |
-2.5654 |
0.0000 |
|
-2.6203 |
0.0871 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
F5 |
F6 |
F7 |
H8 |
| C1 |
|
1.5276 |
2.3401 |
2.4002 |
1.3183 |
1.3277 |
1.3277 |
3.1864 |
| C2 |
1.5276 |
|
1.3253 |
1.1892 |
2.3410 |
2.3424 |
2.3424 |
1.8674 |
| O3 |
2.3401 |
1.3253 |
| 2.2447 |
3.4809 |
2.7344 |
2.7344 |
0.9648 |
| O4 |
2.4002 |
1.1892 |
2.2447 |
| 2.6589 |
3.2799 |
3.2799 |
2.3322 |
| F5 |
1.3183 |
2.3410 |
3.4809 |
2.6589 |
| 2.1525 |
2.1525 |
4.1963 |
| F6 |
1.3277 |
2.3424 |
2.7344 |
3.2799 |
2.1525 |
| 2.1550 |
3.6152 |
| F7 |
1.3277 |
2.3424 |
2.7344 |
3.2799 |
2.1525 |
2.1550 |
| 3.6152 |
| H8 |
3.1864 |
1.8674 |
0.9648 |
2.3322 |
4.1963 |
3.6152 |
3.6152 |
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Maximum atom distance is 4.1963Å
between atoms F5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
110.016 |
|
C1 |
C2 |
O4 |
123.643 |
|
C2 |
C1 |
F5 |
110.472 |
|
C2 |
C1 |
F6 |
110.044 |
|
C2 |
C1 |
F7 |
110.044 |
|
O3 |
C2 |
O4 |
126.342 |
|
F5 |
C1 |
F6 |
108.872 |
|
F5 |
C1 |
F7 |
108.872 |
|
F6 |
C1 |
F7 |
108.494 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
O3 |
H8 |
108.228 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.