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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
HSEh1PBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0191 |
0.3586 |
0.0000 |
|
0.3588 |
-0.0160 |
0.0000 |
| C2 |
0.5010 |
-1.0960 |
0.0000 |
|
-1.0418 |
0.6056 |
0.0000 |
| O3 |
-0.2537 |
-2.0237 |
0.0000 |
|
-2.0388 |
-0.0548 |
0.0000 |
| F4 |
-1.3023 |
0.4510 |
0.0000 |
|
0.3216 |
-1.3401 |
0.0000 |
| F5 |
0.5010 |
0.9858 |
1.0835 |
|
1.0300 |
0.4022 |
1.0835 |
| F6 |
0.5010 |
0.9858 |
-1.0835 |
|
1.0300 |
0.4022 |
-1.0835 |
| H7 |
1.6128 |
-1.1887 |
0.0000 |
|
-1.0255 |
1.7212 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
H7 |
| C1 |
|
1.5324 |
2.3980 |
1.3246 |
1.3414 |
1.3414 |
2.2213 |
| C2 |
1.5324 |
|
1.1959 |
2.3759 |
2.3469 |
2.3469 |
1.1157 |
| O3 |
2.3980 |
1.1959 |
| 2.6877 |
3.2865 |
3.2865 |
2.0448 |
| F4 |
1.3246 |
2.3759 |
2.6877 |
| 2.1706 |
2.1706 |
3.3446 |
| F5 |
1.3414 |
2.3469 |
3.2865 |
2.1706 |
| 2.1670 |
2.6718 |
| F6 |
1.3414 |
2.3469 |
3.2865 |
2.1706 |
2.1670 |
| 2.6718 |
| H7 |
2.2213 |
1.1157 |
2.0448 |
3.3446 |
2.6718 |
2.6718 |
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Maximum atom distance is 3.3446Å
between atoms F4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
122.545 |
|
C2 |
C1 |
F4 |
112.324 |
|
C2 |
C1 |
F5 |
109.320 |
|
C2 |
C1 |
F6 |
109.320 |
|
F4 |
C1 |
F5 |
109.010 |
|
F4 |
C1 |
F6 |
109.010 |
|
F5 |
C1 |
F6 |
107.747 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
113.095 |
|
O3 |
C2 |
H7 |
124.359 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.