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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/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0198 |
0.3571 |
0.0000 |
|
-0.2162 |
-0.2849 |
0.0000 |
C2 |
0.4956 |
-1.0908 |
0.0000 |
|
0.1996 |
1.1813 |
0.0000 |
O3 |
-0.2560 |
-1.9985 |
0.0000 |
|
1.3304 |
1.5131 |
0.0000 |
F4 |
-1.2827 |
0.4528 |
0.0000 |
|
0.8097 |
-1.0930 |
0.0000 |
F5 |
0.4956 |
0.9731 |
1.0676 |
|
-0.9552 |
-0.5292 |
1.0676 |
F6 |
0.4956 |
0.9731 |
-1.0676 |
|
-0.9552 |
-0.5292 |
-1.0676 |
H7 |
1.5794 |
-1.2006 |
0.0000 |
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-0.6372 |
1.8789 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
H7 |
C1 |
|
1.5241 |
2.3717 |
1.3060 |
1.3211 |
1.3211 |
2.2044 |
C2 |
1.5241 |
|
1.1784 |
2.3548 |
2.3236 |
2.3236 |
1.0894 |
O3 |
2.3717 |
1.1784 |
| 2.6576 |
3.2457 |
3.2457 |
2.0013 |
F4 |
1.3060 |
2.3548 |
2.6576 |
| 2.1383 |
2.1383 |
3.3054 |
F5 |
1.3211 |
2.3236 |
3.2457 |
2.1383 |
| 2.1351 |
2.6532 |
F6 |
1.3211 |
2.3236 |
3.2457 |
2.1383 |
2.1351 |
| 2.6532 |
H7 |
2.2044 |
1.0894 |
2.0013 |
3.3054 |
2.6532 |
2.6532 |
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Maximum atom distance is 3.3054Å
between atoms F4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
122.186 |
|
C2 |
C1 |
F4 |
112.393 |
C2 |
C1 |
F5 |
109.298 |
|
C2 |
C1 |
F6 |
109.298 |
F4 |
C1 |
F5 |
108.965 |
|
F4 |
C1 |
F6 |
108.965 |
F5 |
C1 |
F6 |
107.813 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
113.977 |
|
O3 |
C2 |
H7 |
123.837 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.