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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
MP2=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3585 |
0.1915 |
0.0000 |
|
-0.4062 |
0.0126 |
0.0000 |
| C2 |
-1.1442 |
0.2387 |
0.0000 |
|
0.8732 |
-0.7770 |
0.0000 |
| F3 |
0.8304 |
1.4435 |
0.0000 |
|
-1.4392 |
-0.8379 |
0.0000 |
| F4 |
0.8304 |
-0.4326 |
1.0773 |
|
-0.5045 |
0.7888 |
1.0773 |
| F5 |
0.8304 |
-0.4326 |
-1.0773 |
|
-0.5045 |
0.7888 |
-1.0773 |
| F6 |
-1.6404 |
-1.0343 |
0.0000 |
|
1.9376 |
0.0795 |
0.0000 |
| H7 |
-1.4714 |
0.7615 |
0.8901 |
|
0.8964 |
-1.3933 |
0.8901 |
| H8 |
-1.4714 |
0.7615 |
-0.8901 |
|
0.8964 |
-1.3933 |
-0.8901 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
H7 |
H8 |
| C1 |
|
1.5034 |
1.3380 |
1.3314 |
1.3314 |
2.3448 |
2.1132 |
2.1132 |
| C2 |
1.5034 |
| 2.3131 |
2.3474 |
2.3474 |
1.3663 |
1.0829 |
1.0829 |
| F3 |
1.3380 |
2.3131 |
| 2.1633 |
2.1633 |
3.4992 |
2.5604 |
2.5604 |
| F4 |
1.3314 |
2.3474 |
2.1633 |
| 2.1546 |
2.7618 |
2.5998 |
3.2549 |
| F5 |
1.3314 |
2.3474 |
2.1633 |
2.1546 |
| 2.7618 |
3.2549 |
2.5998 |
| F6 |
2.3448 |
1.3663 |
3.4992 |
2.7618 |
2.7618 |
| 2.0114 |
2.0114 |
| H7 |
2.1132 |
1.0829 |
2.5604 |
2.5998 |
3.2549 |
2.0114 |
| 1.7803 |
| H8 |
2.1132 |
1.0829 |
2.5604 |
3.2549 |
2.5998 |
2.0114 |
1.7803 |
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Maximum atom distance is 3.4992Å
between atoms F3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.495 |
|
C2 |
C1 |
F3 |
108.854 |
|
C2 |
C1 |
F4 |
111.654 |
|
C2 |
C1 |
F5 |
111.654 |
|
F3 |
C1 |
F4 |
108.273 |
|
F3 |
C1 |
F5 |
108.273 |
|
F4 |
C1 |
F5 |
108.022 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.491 |
|
C1 |
C2 |
H8 |
108.491 |
|
F6 |
C2 |
H7 |
109.882 |
|
F6 |
C2 |
H8 |
109.882 |
|
H7 |
C2 |
H8 |
110.566 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.