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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 CF3CHF2 (pentafluoroethane)
1A' CS
1910171554
InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H INChIKey=GTLACDSXYULKMZ-UHFFFAOYSA-N
B1B95/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.1181 |
-0.5985 |
0.0000 |
|
-0.6100 |
0.0000 |
0.0065 |
C2 |
-0.6028 |
0.7459 |
0.0000 |
|
0.8437 |
0.0000 |
-0.4561 |
F3 |
1.4364 |
-0.4371 |
0.0000 |
|
-0.6928 |
0.0000 |
1.3321 |
F4 |
-0.2315 |
-1.2940 |
1.0832 |
|
-1.2297 |
1.0832 |
-0.4645 |
F5 |
-0.2315 |
-1.2940 |
-1.0832 |
|
-1.2297 |
-1.0832 |
-0.4645 |
F6 |
-0.2315 |
1.4297 |
-1.0969 |
|
1.4479 |
-1.0969 |
0.0342 |
F7 |
-0.2315 |
1.4297 |
1.0969 |
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1.4479 |
1.0969 |
0.0342 |
H8 |
-1.6860 |
0.6073 |
0.0000 |
|
0.9058 |
0.0000 |
-1.5463 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
F7 |
H8 |
C1 |
|
1.5255 |
1.3281 |
1.3339 |
1.3339 |
2.3321 |
2.3321 |
2.1699 |
C2 |
1.5255 |
| 2.3576 |
2.3393 |
2.3393 |
1.3449 |
1.3449 |
1.0920 |
F3 |
1.3281 |
2.3576 |
| 2.1655 |
2.1655 |
2.7331 |
2.7331 |
3.2924 |
F4 |
1.3339 |
2.3393 |
2.1655 |
| 2.1663 |
3.4887 |
2.7237 |
2.6275 |
F5 |
1.3339 |
2.3393 |
2.1655 |
2.1663 |
| 2.7237 |
3.4887 |
2.6275 |
F6 |
2.3321 |
1.3449 |
2.7331 |
3.4887 |
2.7237 |
| 2.1938 |
1.9988 |
F7 |
2.3321 |
1.3449 |
2.7331 |
2.7237 |
3.4887 |
2.1938 |
| 1.9988 |
H8 |
2.1699 |
1.0920 |
3.2924 |
2.6275 |
2.6275 |
1.9988 |
1.9988 |
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Maximum atom distance is 3.4887Å
between atoms F4 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F6 |
108.516 |
|
C1 |
C2 |
F7 |
108.516 |
C2 |
C1 |
F3 |
111.227 |
|
C2 |
C1 |
F4 |
109.614 |
C2 |
C1 |
F5 |
109.614 |
|
F3 |
C1 |
F4 |
108.873 |
F3 |
C1 |
F5 |
108.873 |
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F4 |
C1 |
F5 |
108.591 |
F6 |
C2 |
F7 |
109.297 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
110.911 |
|
F6 |
C2 |
H8 |
109.782 |
F7 |
C2 |
H8 |
109.782 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.