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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 (pentafluoroethane)
1A' CS
1910171554
InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H INChIKey=GTLACDSXYULKMZ-UHFFFAOYSA-N
MP2/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1211 |
-0.5931 |
0.0000 |
|
0.0223 |
0.1191 |
-0.5931 |
| C2 |
-0.6149 |
0.7313 |
0.0000 |
|
-0.1132 |
-0.6044 |
0.7313 |
| F3 |
1.4773 |
-0.4198 |
0.0000 |
|
0.2720 |
1.4521 |
-0.4198 |
| F4 |
-0.2402 |
-1.3073 |
1.1158 |
|
1.0525 |
-0.4415 |
-1.3073 |
| F5 |
-0.2402 |
-1.3073 |
-1.1158 |
|
-1.1409 |
-0.0306 |
-1.3073 |
| F6 |
-0.2402 |
1.4400 |
-1.1370 |
|
-1.1618 |
-0.0267 |
1.4400 |
| F7 |
-0.2402 |
1.4400 |
1.1370 |
|
1.0734 |
-0.4454 |
1.4400 |
| H8 |
-1.6867 |
0.5604 |
0.0000 |
|
-0.3106 |
-1.6579 |
0.5604 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
F7 |
H8 |
| C1 |
|
1.5152 |
1.3672 |
1.3731 |
1.3731 |
2.3574 |
2.3574 |
2.1445 |
| C2 |
1.5152 |
| 2.3880 |
2.3540 |
2.3540 |
1.3912 |
1.3912 |
1.0854 |
| F3 |
1.3672 |
2.3880 |
| 2.2321 |
2.2321 |
2.7752 |
2.7752 |
3.3124 |
| F4 |
1.3731 |
2.3540 |
2.2321 |
| 2.2315 |
3.5529 |
2.7474 |
2.6126 |
| F5 |
1.3731 |
2.3540 |
2.2321 |
2.2315 |
| 2.7474 |
3.5529 |
2.6126 |
| F6 |
2.3574 |
1.3912 |
2.7752 |
3.5529 |
2.7474 |
| 2.2740 |
2.0394 |
| F7 |
2.3574 |
1.3912 |
2.7752 |
2.7474 |
3.5529 |
2.2740 |
| 2.0394 |
| H8 |
2.1445 |
1.0854 |
3.3124 |
2.6126 |
2.6126 |
2.0394 |
2.0394 |
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Maximum atom distance is 3.5529Å
between atoms F4 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.327 |
|
C1 |
C2 |
F7 |
108.327 |
|
C2 |
C1 |
F3 |
111.781 |
|
C2 |
C1 |
F4 |
109.075 |
|
C2 |
C1 |
F5 |
109.075 |
|
F3 |
C1 |
F4 |
109.083 |
|
F3 |
C1 |
F5 |
109.083 |
|
F4 |
C1 |
F5 |
108.693 |
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F6 |
C2 |
F7 |
109.624 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.001 |
|
F6 |
C2 |
H8 |
110.257 |
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F7 |
C2 |
H8 |
110.257 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.