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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 CH2CHF (Ethene, fluoro-)
1A' CS
1910171554
InChI=1S/C2H3F/c1-2-3/h2H,1H2 INChIKey=XUCNUKMRBVNAPB-UHFFFAOYSA-N
MP2/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4339 |
0.0000 |
|
0.0256 |
0.4332 |
0.0000 |
| C2 |
1.2138 |
-0.1629 |
0.0000 |
|
1.2021 |
-0.2342 |
0.0000 |
| F3 |
-1.1784 |
-0.2612 |
0.0000 |
|
-1.1918 |
-0.1912 |
0.0000 |
| H4 |
-0.1162 |
1.5368 |
0.0000 |
|
-0.0253 |
1.5410 |
0.0000 |
| H5 |
1.3128 |
-1.2548 |
0.0000 |
|
1.2364 |
-1.3301 |
0.0000 |
| H6 |
2.1259 |
0.4424 |
0.0000 |
|
2.1483 |
0.3161 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3526 |
1.3681 |
1.1090 |
2.1390 |
2.1259 |
| C2 |
1.3526 |
| 2.3942 |
2.1582 |
1.0964 |
1.0946 |
| F3 |
1.3681 |
2.3942 |
| 2.0883 |
2.6820 |
3.3784 |
| H4 |
1.1090 |
2.1582 |
2.0883 |
| 3.1361 |
2.4950 |
| H5 |
2.1390 |
1.0964 |
2.6820 |
3.1361 |
| 1.8819 |
| H6 |
2.1259 |
1.0946 |
3.3784 |
2.4950 |
1.8819 |
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Maximum atom distance is 3.3784Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F3 |
123.281 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
121.362 |
|
C1 |
C2 |
H6 |
120.252 |
|
C2 |
C1 |
H4 |
122.198 |
|
F3 |
C1 |
H4 |
114.521 |
|
H5 |
C2 |
H6 |
118.386 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.