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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
MP4=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1194 |
-0.5993 |
0.0000 |
|
0.0218 |
0.1174 |
-0.5993 |
| C2 |
-0.6015 |
0.7431 |
0.0000 |
|
-0.1100 |
-0.5914 |
0.7431 |
| F3 |
1.4372 |
-0.4376 |
0.0000 |
|
0.2629 |
1.4130 |
-0.4376 |
| F4 |
-0.2324 |
-1.2946 |
1.0833 |
|
1.0225 |
-0.4266 |
-1.2946 |
| F5 |
-0.2324 |
-1.2946 |
-1.0833 |
|
-1.1075 |
-0.0303 |
-1.2946 |
| F6 |
-0.2324 |
1.4321 |
-1.0967 |
|
-1.1207 |
-0.0278 |
1.4321 |
| F7 |
-0.2324 |
1.4321 |
1.0967 |
|
1.0357 |
-0.4291 |
1.4321 |
| H8 |
-1.6772 |
0.6004 |
0.0000 |
|
-0.3068 |
-1.6489 |
0.6004 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
F7 |
H8 |
| C1 |
|
1.5238 |
1.3278 |
1.3344 |
1.3344 |
2.3351 |
2.3351 |
2.1603 |
| C2 |
1.5238 |
| 2.3560 |
2.3371 |
2.3371 |
1.3467 |
1.3467 |
1.0851 |
| F3 |
1.3278 |
2.3560 |
| 2.1669 |
2.1669 |
2.7360 |
2.7360 |
3.2828 |
| F4 |
1.3344 |
2.3371 |
2.1669 |
| 2.1665 |
3.4909 |
2.7266 |
2.6176 |
| F5 |
1.3344 |
2.3371 |
2.1669 |
2.1665 |
| 2.7266 |
3.4909 |
2.6176 |
| F6 |
2.3351 |
1.3467 |
2.7360 |
3.4909 |
2.7266 |
| 2.1933 |
1.9954 |
| F7 |
2.3351 |
1.3467 |
2.7360 |
2.7266 |
3.4909 |
2.1933 |
| 1.9954 |
| H8 |
2.1603 |
1.0851 |
3.2828 |
2.6176 |
2.6176 |
1.9954 |
1.9954 |
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Maximum atom distance is 3.4909Å
between atoms F4 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
108.724 |
|
C1 |
C2 |
F7 |
108.724 |
|
C2 |
C1 |
F3 |
111.239 |
|
C2 |
C1 |
F4 |
109.531 |
|
C2 |
C1 |
F5 |
109.531 |
|
F3 |
C1 |
F4 |
108.972 |
|
F3 |
C1 |
F5 |
108.972 |
|
F4 |
C1 |
F5 |
108.548 |
|
F6 |
C2 |
F7 |
109.045 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.676 |
|
F6 |
C2 |
H8 |
109.818 |
|
F7 |
C2 |
H8 |
109.818 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.