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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
CCSD/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0187 |
0.3612 |
0.0000 |
|
0.3576 |
0.0542 |
0.0000 |
| C2 |
0.4994 |
-1.0956 |
0.0000 |
|
-1.1395 |
0.3890 |
0.0000 |
| O3 |
-0.2544 |
-2.0240 |
0.0000 |
|
-1.9891 |
-0.4526 |
0.0000 |
| F4 |
-1.2953 |
0.4570 |
0.0000 |
|
0.5824 |
-1.2439 |
0.0000 |
| F5 |
0.4994 |
0.9822 |
1.0782 |
|
0.9282 |
0.5938 |
1.0782 |
| F6 |
0.4994 |
0.9822 |
-1.0782 |
|
0.9282 |
0.5938 |
-1.0782 |
| H7 |
1.5943 |
-1.1947 |
0.0000 |
|
-1.3460 |
1.4688 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
H7 |
| C1 |
|
1.5341 |
2.4008 |
1.3174 |
1.3339 |
1.3339 |
2.2143 |
| C2 |
1.5341 |
|
1.1959 |
2.3731 |
2.3409 |
2.3409 |
1.0993 |
| O3 |
2.4008 |
1.1959 |
| 2.6906 |
3.2815 |
3.2815 |
2.0262 |
| F4 |
1.3174 |
2.3731 |
2.6906 |
| 2.1586 |
2.1586 |
3.3283 |
| F5 |
1.3339 |
2.3409 |
3.2815 |
2.1586 |
| 2.1564 |
2.6646 |
| F6 |
1.3339 |
2.3409 |
3.2815 |
2.1586 |
2.1564 |
| 2.6646 |
| H7 |
2.2143 |
1.0993 |
2.0262 |
3.3283 |
2.6646 |
2.6646 |
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Maximum atom distance is 3.3283Å
between atoms F4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
122.664 |
|
C2 |
C1 |
F4 |
112.434 |
|
C2 |
C1 |
F5 |
109.220 |
|
C2 |
C1 |
F6 |
109.220 |
|
F4 |
C1 |
F5 |
109.000 |
|
F4 |
C1 |
F6 |
109.000 |
|
F5 |
C1 |
F6 |
107.860 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
113.434 |
|
O3 |
C2 |
H7 |
123.902 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.