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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
M06-2X/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0207 |
0.3586 |
0.0000 |
|
0.3544 |
0.0583 |
0.0000 |
C2 |
0.5035 |
-1.1019 |
0.0000 |
|
-1.1488 |
0.3846 |
0.0000 |
O3 |
-0.2635 |
-2.0193 |
0.0000 |
|
-1.9803 |
-0.4748 |
0.0000 |
F4 |
-1.3002 |
0.4540 |
0.0000 |
|
0.5885 |
-1.2451 |
0.0000 |
F5 |
0.5035 |
0.9856 |
1.0836 |
|
0.9271 |
0.6045 |
1.0836 |
F6 |
0.5035 |
0.9856 |
-1.0836 |
|
0.9271 |
0.6045 |
-1.0836 |
H7 |
1.6023 |
-1.2132 |
0.0000 |
|
-1.3753 |
1.4656 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
F4 |
F5 |
F6 |
H7 |
C1 |
|
1.5382 |
2.3948 |
1.3243 |
1.3418 |
1.3418 |
2.2299 |
C2 |
1.5382 |
|
1.1958 |
2.3820 |
2.3520 |
2.3520 |
1.1045 |
O3 |
2.3948 |
1.1958 |
| 2.6818 |
3.2851 |
3.2851 |
2.0325 |
F4 |
1.3243 |
2.3820 |
2.6818 |
| 2.1702 |
2.1702 |
3.3473 |
F5 |
1.3418 |
2.3520 |
3.2851 |
2.1702 |
| 2.1673 |
2.6864 |
F6 |
1.3418 |
2.3520 |
3.2851 |
2.1702 |
2.1673 |
| 2.6864 |
H7 |
2.2299 |
1.1045 |
2.0325 |
3.3473 |
2.6864 |
2.6864 |
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Maximum atom distance is 3.3473Å
between atoms F4 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O3 |
121.812 |
|
C2 |
C1 |
F4 |
112.424 |
C2 |
C1 |
F5 |
109.313 |
|
C2 |
C1 |
F6 |
109.313 |
F4 |
C1 |
F5 |
108.978 |
|
F4 |
C1 |
F6 |
108.978 |
F5 |
C1 |
F6 |
107.722 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
114.079 |
|
O3 |
C2 |
H7 |
124.109 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.