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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 CF3CH2F (1,1,1,2-tetrafluoroethane)
1A' CS
1910171554
InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2 INChIKey=LVGUZGTVOIAKKC-UHFFFAOYSA-N
BLYP/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3647 |
0.1926 |
0.0000 |
|
-0.4122 |
0.0148 |
0.0000 |
| C2 |
-1.1655 |
0.2440 |
0.0000 |
|
0.8888 |
-0.7924 |
0.0000 |
| F3 |
0.8488 |
1.4743 |
0.0000 |
|
-1.4706 |
-0.8551 |
0.0000 |
| F4 |
0.8488 |
-0.4445 |
1.1015 |
|
-0.5144 |
0.8084 |
1.1015 |
| F5 |
0.8488 |
-0.4445 |
-1.1015 |
|
-0.5144 |
0.8084 |
-1.1015 |
| F6 |
-1.6791 |
-1.0503 |
0.0000 |
|
1.9792 |
0.0737 |
0.0000 |
| H7 |
-1.5008 |
0.7825 |
0.9015 |
|
0.9112 |
-1.4264 |
0.9015 |
| H8 |
-1.5008 |
0.7825 |
-0.9015 |
|
0.9112 |
-1.4264 |
-0.9015 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
H7 |
H8 |
| C1 |
|
1.5311 |
1.3701 |
1.3614 |
1.3614 |
2.3921 |
2.1543 |
2.1543 |
| C2 |
1.5311 |
| 2.3603 |
2.3968 |
2.3968 |
1.3925 |
1.1023 |
1.1023 |
| F3 |
1.3701 |
2.3603 |
| 2.2125 |
2.2125 |
3.5727 |
2.6100 |
2.6100 |
| F4 |
1.3614 |
2.3968 |
2.2125 |
| 2.2029 |
2.8232 |
2.6583 |
3.3224 |
| F5 |
1.3614 |
2.3968 |
2.2125 |
2.2029 |
| 2.8232 |
3.3224 |
2.6583 |
| F6 |
2.3921 |
1.3925 |
3.5727 |
2.8232 |
2.8232 |
| 2.0502 |
2.0502 |
| H7 |
2.1543 |
1.1023 |
2.6100 |
2.6583 |
3.3224 |
2.0502 |
| 1.8030 |
| H8 |
2.1543 |
1.1023 |
2.6100 |
3.3224 |
2.6583 |
2.0502 |
1.8030 |
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Maximum atom distance is 3.5727Å
between atoms F3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.722 |
|
C2 |
C1 |
F3 |
108.768 |
|
C2 |
C1 |
F4 |
111.783 |
|
C2 |
C1 |
F5 |
111.783 |
|
F3 |
C1 |
F4 |
108.189 |
|
F3 |
C1 |
F5 |
108.189 |
|
F4 |
C1 |
F5 |
108.007 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.690 |
|
C1 |
C2 |
H8 |
108.690 |
|
F6 |
C2 |
H7 |
109.988 |
|
F6 |
C2 |
H8 |
109.988 |
|
H7 |
C2 |
H8 |
109.733 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.