|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CF3CHO (trifluoroacetaldehyde)
1A' CS
1910171554
InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H INChIKey=JVTSHOJDBRTPHD-UHFFFAOYSA-N
MP2/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0264 |
0.3481 |
0.0000 |
|
0.3490 |
-0.0095 |
0.0000 |
| C2 |
0.5294 |
-1.1320 |
0.0000 |
|
-1.0716 |
0.6429 |
0.0000 |
| O3 |
-0.2680 |
-2.1086 |
0.0000 |
|
-2.1250 |
-0.0499 |
0.0000 |
| F4 |
-1.3718 |
0.4736 |
0.0000 |
|
0.3302 |
-1.4133 |
0.0000 |
| F5 |
0.5294 |
1.0299 |
1.1450 |
|
1.0788 |
0.4207 |
1.1450 |
| F6 |
0.5294 |
1.0299 |
-1.1450 |
|
1.0788 |
0.4207 |
-1.1450 |
| H7 |
1.6276 |
-1.2281 |
0.0000 |
|
-1.0544 |
1.7452 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
H7 |
| C1 |
|
1.5632 |
2.4743 |
1.4039 |
1.4243 |
1.4243 |
2.2469 |
| C2 |
1.5632 |
|
1.2608 |
2.4885 |
2.4463 |
2.4463 |
1.1024 |
| O3 |
2.4743 |
1.2608 |
| 2.8083 |
3.4346 |
3.4346 |
2.0901 |
| F4 |
1.4039 |
2.4885 |
2.8083 |
| 2.2880 |
2.2880 |
3.4485 |
| F5 |
1.4243 |
2.4463 |
3.4346 |
2.2880 |
| 2.2900 |
2.7596 |
| F6 |
1.4243 |
2.4463 |
3.4346 |
2.2880 |
2.2900 |
| 2.7596 |
| H7 |
2.2469 |
1.1024 |
2.0901 |
3.4485 |
2.7596 |
2.7596 |
|
Maximum atom distance is 3.4485Å
between atoms F4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
122.002 |
|
C2 |
C1 |
F4 |
113.898 |
|
C2 |
C1 |
F5 |
109.850 |
|
C2 |
C1 |
F6 |
109.850 |
|
F4 |
C1 |
F5 |
107.994 |
|
F4 |
C1 |
F6 |
107.994 |
|
F5 |
C1 |
F6 |
107.004 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
113.773 |
|
O3 |
C2 |
H7 |
124.225 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.