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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
mPW1PW91/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0139 |
0.3575 |
0.0000 |
|
0.3572 |
-0.0213 |
0.0000 |
C2 |
0.5074 |
-1.0796 |
0.0000 |
|
-1.0245 |
0.6110 |
0.0000 |
O3 |
-0.2292 |
-2.0495 |
0.0000 |
|
-2.0621 |
-0.0267 |
0.0000 |
F4 |
-1.3368 |
0.4334 |
0.0000 |
|
0.3000 |
-1.3729 |
0.0000 |
F5 |
0.5074 |
0.9971 |
1.1025 |
|
1.0421 |
0.4070 |
1.1025 |
F6 |
0.5074 |
0.9971 |
-1.1025 |
|
1.0421 |
0.4070 |
-1.1025 |
H7 |
1.6036 |
-1.1197 |
0.0000 |
|
-0.9567 |
1.7058 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
H7 |
C1 |
|
1.5195 |
2.4193 |
1.3528 |
1.3668 |
1.3668 |
2.1701 |
C2 |
1.5195 |
|
1.2179 |
2.3854 |
2.3512 |
2.3512 |
1.0969 |
O3 |
2.4193 |
1.2179 |
| 2.7188 |
3.3226 |
3.3226 |
2.0551 |
F4 |
1.3528 |
2.3854 |
2.7188 |
| 2.2213 |
2.2213 |
3.3253 |
F5 |
1.3668 |
2.3512 |
3.3226 |
2.2213 |
| 2.2050 |
2.6264 |
F6 |
1.3668 |
2.3512 |
3.3226 |
2.2213 |
2.2050 |
| 2.6264 |
H7 |
2.1701 |
1.0969 |
2.0551 |
3.3253 |
2.6264 |
2.6264 |
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Maximum atom distance is 3.3253Å
between atoms F4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
123.835 |
|
C2 |
C1 |
F4 |
112.167 |
C2 |
C1 |
F5 |
108.983 |
|
C2 |
C1 |
F6 |
108.983 |
F4 |
C1 |
F5 |
109.527 |
|
F4 |
C1 |
F6 |
109.527 |
F5 |
C1 |
F6 |
107.541 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
111.045 |
|
O3 |
C2 |
H7 |
125.120 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.