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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
CISD/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0859 |
0.5819 |
0.0000 |
|
0.5878 |
-0.0218 |
0.0000 |
| C2 |
-0.3061 |
-0.8868 |
0.0000 |
|
-0.9278 |
-0.1390 |
0.0000 |
| O3 |
0.8259 |
-1.6319 |
0.0000 |
|
-1.4537 |
1.1099 |
0.0000 |
| O4 |
-1.4385 |
-1.3076 |
0.0000 |
|
-1.5482 |
-1.1756 |
0.0000 |
| F5 |
-1.0297 |
1.3480 |
0.0000 |
|
1.1374 |
-1.2585 |
0.0000 |
| F6 |
0.8259 |
0.8781 |
1.0999 |
|
1.0141 |
0.6517 |
1.0999 |
| F7 |
0.8259 |
0.8781 |
-1.0999 |
|
1.0141 |
0.6517 |
-1.0999 |
| H8 |
0.6236 |
-2.5927 |
0.0000 |
|
-2.4352 |
1.0865 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
F5 |
F6 |
F7 |
H8 |
| C1 |
|
1.5201 |
2.3341 |
2.4277 |
1.3533 |
1.3583 |
1.3583 |
3.2198 |
| C2 |
1.5201 |
|
1.3551 |
1.2081 |
2.3491 |
2.3677 |
2.3677 |
1.9427 |
| O3 |
2.3341 |
1.3551 |
| 2.2875 |
3.5104 |
2.7404 |
2.7404 |
0.9819 |
| O4 |
2.4277 |
1.2081 |
2.2875 |
| 2.6869 |
3.3338 |
3.3338 |
2.4298 |
| F5 |
1.3533 |
2.3491 |
3.5104 |
2.6869 |
| 2.2076 |
2.2076 |
4.2735 |
| F6 |
1.3583 |
2.3677 |
2.7404 |
3.3338 |
2.2076 |
| 2.1998 |
3.6465 |
| F7 |
1.3583 |
2.3677 |
2.7404 |
3.3338 |
2.2076 |
2.1998 |
| 3.6465 |
| H8 |
3.2198 |
1.9427 |
0.9819 |
2.4298 |
4.2735 |
3.6465 |
3.6465 |
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Maximum atom distance is 4.2735Å
between atoms F5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
108.412 |
|
C1 |
C2 |
O4 |
125.324 |
|
C2 |
C1 |
F5 |
109.539 |
|
C2 |
C1 |
F6 |
110.560 |
|
C2 |
C1 |
F7 |
110.560 |
|
O3 |
C2 |
O4 |
126.264 |
|
F5 |
C1 |
F6 |
109.001 |
|
F5 |
C1 |
F7 |
109.001 |
|
F6 |
C1 |
F7 |
108.140 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
O3 |
H8 |
111.467 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.