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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 CF3CH2Cl (2,2,2-Trifluoroethyl chloride)
1A' CS
1910171554
InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2 INChIKey=CYXIKYKBLDZZNW-UHFFFAOYSA-N
B97D3/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.8533 |
0.5330 |
0.0000 |
|
0.4199 |
-0.9143 |
0.0000 |
C2 |
0.6572 |
0.4513 |
0.0000 |
|
-0.7971 |
-0.0158 |
0.0000 |
Cl3 |
-1.5992 |
-1.1973 |
0.0000 |
|
1.9941 |
0.1213 |
0.0000 |
H4 |
-1.2058 |
1.0288 |
0.9042 |
|
0.4419 |
-1.5222 |
0.9042 |
H5 |
-1.2058 |
1.0288 |
-0.9042 |
|
0.4419 |
-1.5222 |
-0.9042 |
F6 |
1.1398 |
1.7560 |
0.0000 |
|
-1.9173 |
-0.8406 |
0.0000 |
F7 |
1.1398 |
-0.1896 |
1.1184 |
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-0.8480 |
0.7849 |
1.1184 |
F8 |
1.1398 |
-0.1896 |
-1.1184 |
|
-0.8480 |
0.7849 |
-1.1184 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
H4 |
H5 |
F6 |
F7 |
F8 |
C1 |
|
1.5127 |
1.8843 |
1.0898 |
1.0898 |
2.3384 |
2.3969 |
2.3969 |
C2 |
1.5127 |
| 2.7945 |
2.1498 |
2.1498 |
1.3911 |
1.3764 |
1.3764 |
Cl3 |
1.8843 |
2.7945 |
| 2.4348 |
2.4348 |
4.0279 |
3.1254 |
3.1254 |
H4 |
1.0898 |
2.1498 |
2.4348 |
| 1.8085 |
2.6169 |
2.6518 |
3.3282 |
H5 |
1.0898 |
2.1498 |
2.4348 |
1.8085 |
| 2.6169 |
3.3282 |
2.6518 |
F6 |
2.3384 |
1.3911 |
4.0279 |
2.6169 |
2.6169 |
| 2.2442 |
2.2442 |
F7 |
2.3969 |
1.3764 |
3.1254 |
2.6518 |
3.3282 |
2.2442 |
| 2.2368 |
F8 |
2.3969 |
1.3764 |
3.1254 |
3.3282 |
2.6518 |
2.2442 |
2.2368 |
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Maximum atom distance is 4.0279Å
between atoms Cl3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F6 |
106.991 |
|
C1 |
C2 |
F7 |
110.859 |
C1 |
C2 |
F8 |
110.859 |
|
C2 |
C1 |
Cl3 |
111.964 |
F6 |
C2 |
F7 |
109.404 |
|
F6 |
C2 |
F8 |
109.404 |
F7 |
C2 |
F8 |
109.282 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H4 |
108.753 |
|
C2 |
C1 |
H5 |
108.753 |
Cl3 |
C1 |
H4 |
108.694 |
|
Cl3 |
C1 |
H5 |
108.694 |
H4 |
C1 |
H5 |
109.971 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.