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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
HF/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0172 |
0.3595 |
0.0000 |
|
0.3563 |
0.0510 |
0.0000 |
C2 |
0.4922 |
-1.0956 |
0.0000 |
|
-1.1372 |
0.3866 |
0.0000 |
O3 |
-0.2497 |
-2.0016 |
0.0000 |
|
-1.9691 |
-0.4375 |
0.0000 |
F4 |
-1.2774 |
0.4608 |
0.0000 |
|
0.5793 |
-1.2282 |
0.0000 |
F5 |
0.4922 |
0.9712 |
1.0625 |
|
0.9204 |
0.5817 |
1.0625 |
F6 |
0.4922 |
0.9712 |
-1.0625 |
|
0.9204 |
0.5817 |
-1.0625 |
H7 |
1.5783 |
-1.1990 |
0.0000 |
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-1.3425 |
1.4581 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
H7 |
C1 |
|
1.5307 |
2.3761 |
1.2985 |
1.3148 |
1.3148 |
2.2059 |
C2 |
1.5307 |
|
1.1710 |
2.3567 |
2.3239 |
2.3239 |
1.0910 |
O3 |
2.3761 |
1.1710 |
| 2.6682 |
3.2429 |
3.2429 |
1.9964 |
F4 |
1.2985 |
2.3567 |
2.6682 |
| 2.1262 |
2.1262 |
3.3030 |
F5 |
1.3148 |
2.3239 |
3.2429 |
2.1262 |
| 2.1249 |
2.6491 |
F6 |
1.3148 |
2.3239 |
3.2429 |
2.1262 |
2.1249 |
| 2.6491 |
H7 |
2.2059 |
1.0910 |
1.9964 |
3.3030 |
2.6491 |
2.6491 |
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Maximum atom distance is 3.3030Å
between atoms F4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
122.604 |
|
C2 |
C1 |
F4 |
112.553 |
C2 |
C1 |
F5 |
109.275 |
|
C2 |
C1 |
F6 |
109.275 |
F4 |
C1 |
F5 |
108.902 |
|
F4 |
C1 |
F6 |
108.902 |
F5 |
C1 |
F6 |
107.820 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
113.516 |
|
O3 |
C2 |
H7 |
123.881 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.