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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
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3541 |
0.1952 |
0.0000 |
|
-0.4043 |
0.0037 |
0.0000 |
| C2 |
-1.1494 |
0.2368 |
0.0000 |
|
0.8852 |
-0.7704 |
0.0000 |
| F3 |
0.8271 |
1.4450 |
0.0000 |
|
-1.4297 |
-0.8532 |
0.0000 |
| F4 |
0.8271 |
-0.4269 |
1.0758 |
|
-0.5111 |
0.7778 |
1.0758 |
| F5 |
0.8271 |
-0.4269 |
-1.0758 |
|
-0.5111 |
0.7778 |
-1.0758 |
| F6 |
-1.6198 |
-1.0467 |
0.0000 |
|
1.9250 |
0.1171 |
0.0000 |
| H7 |
-1.4905 |
0.7537 |
0.8908 |
|
0.9288 |
-1.3881 |
0.8908 |
| H8 |
-1.4905 |
0.7537 |
-0.8908 |
|
0.9288 |
-1.3881 |
-0.8908 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
H7 |
H8 |
| C1 |
|
1.5040 |
1.3363 |
1.3297 |
1.3297 |
2.3321 |
2.1232 |
2.1232 |
| C2 |
1.5040 |
| 2.3164 |
2.3461 |
2.3461 |
1.3671 |
1.0849 |
1.0849 |
| F3 |
1.3363 |
2.3164 |
| 2.1590 |
2.1590 |
3.4923 |
2.5773 |
2.5773 |
| F4 |
1.3297 |
2.3461 |
2.1590 |
| 2.1516 |
2.7439 |
2.6075 |
3.2607 |
| F5 |
1.3297 |
2.3461 |
2.1590 |
2.1516 |
| 2.7439 |
3.2607 |
2.6075 |
| F6 |
2.3321 |
1.3671 |
3.4923 |
2.7439 |
2.7439 |
| 2.0129 |
2.0129 |
| H7 |
2.1232 |
1.0849 |
2.5773 |
2.6075 |
3.2607 |
2.0129 |
| 1.7816 |
| H8 |
2.1232 |
1.0849 |
2.5773 |
3.2607 |
2.6075 |
2.0129 |
1.7816 |
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Maximum atom distance is 3.4923Å
between atoms F3 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.544 |
|
C2 |
C1 |
F3 |
109.143 |
|
C2 |
C1 |
F4 |
111.623 |
|
C2 |
C1 |
F5 |
111.623 |
|
F3 |
C1 |
F4 |
108.161 |
|
F3 |
C1 |
F5 |
108.161 |
|
F4 |
C1 |
F5 |
108.009 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.115 |
|
C1 |
C2 |
H8 |
109.115 |
|
F6 |
C2 |
H7 |
109.821 |
|
F6 |
C2 |
H8 |
109.821 |
|
H7 |
C2 |
H8 |
110.390 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.