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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 CF3CHO (trifluoroacetaldehyde)
1A' CS
1910171554
InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H INChIKey=JVTSHOJDBRTPHD-UHFFFAOYSA-N
B3PW91/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0156 |
0.3613 |
0.0000 |
|
0.3612 |
-0.0170 |
0.0000 |
| C2 |
0.5001 |
-1.1011 |
0.0000 |
|
-1.0515 |
0.5974 |
0.0000 |
| O3 |
-0.2464 |
-2.0297 |
0.0000 |
|
-2.0437 |
-0.0624 |
0.0000 |
| F4 |
-1.3032 |
0.4602 |
0.0000 |
|
0.3409 |
-1.3394 |
0.0000 |
| F5 |
0.5001 |
0.9849 |
1.0841 |
|
1.0259 |
0.4093 |
1.0841 |
| F6 |
0.5001 |
0.9849 |
-1.0841 |
|
1.0259 |
0.4093 |
-1.0841 |
| H7 |
1.6024 |
-1.1927 |
0.0000 |
|
-1.0434 |
1.7033 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
H7 |
| C1 |
|
1.5405 |
2.4053 |
1.3225 |
1.3413 |
1.3413 |
2.2209 |
| C2 |
1.5405 |
|
1.1915 |
2.3853 |
2.3508 |
2.3508 |
1.1060 |
| O3 |
2.4053 |
1.1915 |
| 2.7049 |
3.2894 |
3.2894 |
2.0294 |
| F4 |
1.3225 |
2.3853 |
2.7049 |
| 2.1686 |
2.1686 |
3.3428 |
| F5 |
1.3413 |
2.3508 |
3.2894 |
2.1686 |
| 2.1683 |
2.6706 |
| F6 |
1.3413 |
2.3508 |
3.2894 |
2.1686 |
2.1683 |
| 2.6706 |
| H7 |
2.2209 |
1.1060 |
2.0294 |
3.3428 |
2.6706 |
2.6706 |
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Maximum atom distance is 3.3428Å
between atoms F4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
122.874 |
|
C2 |
C1 |
F4 |
112.621 |
|
C2 |
C1 |
F5 |
109.130 |
|
C2 |
C1 |
F6 |
109.130 |
|
F4 |
C1 |
F5 |
108.993 |
|
F4 |
C1 |
F6 |
108.993 |
|
F5 |
C1 |
F6 |
107.861 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
113.084 |
|
O3 |
C2 |
H7 |
124.042 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.