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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 CH3CHF2 (Ethane, 1,1-difluoro-)
1A' CS
1910171554
InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3 INChIKey=NPNPZTNLOVBDOC-UHFFFAOYSA-N
B3LYPultrafine/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3215 |
0.1668 |
0.0000 |
|
-0.0525 |
0.0000 |
0.3584 |
| C2 |
-0.8987 |
1.0431 |
0.0000 |
|
1.3716 |
0.0000 |
-0.1198 |
| H3 |
1.2680 |
0.7098 |
0.0000 |
|
-0.1649 |
0.0000 |
1.4438 |
| F4 |
0.3215 |
-0.6523 |
1.1020 |
|
-0.7172 |
1.1020 |
-0.1203 |
| F5 |
0.3215 |
-0.6523 |
-1.1020 |
|
-0.7172 |
-1.1020 |
-0.1203 |
| H6 |
-1.7934 |
0.4223 |
0.0000 |
|
1.3907 |
0.0000 |
-1.2086 |
| H7 |
-0.8991 |
1.6752 |
0.8867 |
|
1.8849 |
0.8867 |
0.2492 |
| H8 |
-0.8991 |
1.6752 |
-0.8867 |
|
1.8849 |
-0.8867 |
0.2492 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5023 |
1.0912 |
1.3731 |
1.3731 |
2.1303 |
2.1334 |
2.1334 |
| C2 |
1.5023 |
| 2.1922 |
2.3618 |
2.3618 |
1.0890 |
1.0889 |
1.0889 |
| H3 |
1.0912 |
2.1922 |
| 1.9914 |
1.9914 |
3.0749 |
2.5327 |
2.5327 |
| F4 |
1.3731 |
2.3618 |
1.9914 |
| 2.2041 |
2.6158 |
2.6370 |
3.2958 |
| F5 |
1.3731 |
2.3618 |
1.9914 |
2.2041 |
| 2.6158 |
3.2958 |
2.6370 |
| H6 |
2.1303 |
1.0890 |
3.0749 |
2.6158 |
2.6158 |
| 1.7765 |
1.7765 |
| H7 |
2.1334 |
1.0889 |
2.5327 |
2.6370 |
3.2958 |
1.7765 |
| 1.7734 |
| H8 |
2.1334 |
1.0889 |
2.5327 |
3.2958 |
2.6370 |
1.7765 |
1.7734 |
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Maximum atom distance is 3.2958Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
110.364 |
|
C2 |
C1 |
F5 |
110.364 |
|
F4 |
C1 |
F5 |
106.752 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.560 |
|
C1 |
C2 |
H7 |
109.811 |
|
C1 |
C2 |
H8 |
109.811 |
|
C2 |
C1 |
H3 |
114.476 |
|
H3 |
C1 |
F4 |
107.268 |
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H3 |
C1 |
F5 |
107.268 |
|
H6 |
C2 |
H7 |
109.305 |
|
H6 |
C2 |
H8 |
109.305 |
|
H7 |
C2 |
H8 |
109.030 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.