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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
B3LYP/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0874 |
0.5850 |
0.0000 |
|
0.5909 |
-0.0248 |
0.0000 |
| C2 |
-0.3086 |
-0.8900 |
0.0000 |
|
-0.9323 |
-0.1348 |
0.0000 |
| O3 |
0.8329 |
-1.6364 |
0.0000 |
|
-1.4494 |
1.1272 |
0.0000 |
| O4 |
-1.4465 |
-1.3200 |
0.0000 |
|
-1.5697 |
-1.1709 |
0.0000 |
| F5 |
-1.0395 |
1.3498 |
0.0000 |
|
1.1290 |
-1.2759 |
0.0000 |
| F6 |
0.8329 |
0.8855 |
1.1070 |
|
1.0270 |
0.6505 |
1.1070 |
| F7 |
0.8329 |
0.8855 |
-1.1070 |
|
1.0270 |
0.6505 |
-1.1070 |
| H8 |
0.6003 |
-2.6064 |
0.0000 |
|
-2.4459 |
1.0821 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
F5 |
F6 |
F7 |
H8 |
| C1 |
|
1.5272 |
2.3431 |
2.4458 |
1.3619 |
1.3680 |
1.3680 |
3.2323 |
| C2 |
1.5272 |
|
1.3638 |
1.2165 |
2.3561 |
2.3835 |
2.3835 |
1.9422 |
| O3 |
2.3431 |
1.3638 |
| 2.3013 |
3.5246 |
2.7541 |
2.7541 |
0.9975 |
| O4 |
2.4458 |
1.2165 |
2.3013 |
| 2.7007 |
3.3594 |
3.3594 |
2.4175 |
| F5 |
1.3619 |
2.3561 |
3.5246 |
2.7007 |
| 2.2241 |
2.2241 |
4.2826 |
| F6 |
1.3680 |
2.3835 |
2.7541 |
3.3594 |
2.2241 |
| 2.2140 |
3.6705 |
| F7 |
1.3680 |
2.3835 |
2.7541 |
3.3594 |
2.2241 |
2.2140 |
| 3.6705 |
| H8 |
3.2323 |
1.9422 |
0.9975 |
2.4175 |
4.2826 |
3.6705 |
3.6705 |
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Maximum atom distance is 4.2826Å
between atoms F5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
108.149 |
|
C1 |
C2 |
O4 |
125.731 |
|
C2 |
C1 |
F5 |
109.138 |
|
C2 |
C1 |
F6 |
110.701 |
|
C2 |
C1 |
F7 |
110.701 |
|
O3 |
C2 |
O4 |
126.120 |
|
F5 |
C1 |
F6 |
109.117 |
|
F5 |
C1 |
F7 |
109.117 |
|
F6 |
C1 |
F7 |
108.030 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
O3 |
H8 |
109.695 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.