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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
MP3=FULL/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4379 |
0.0000 |
|
-0.0292 |
-0.4369 |
0.0000 |
C2 |
1.1881 |
-0.1465 |
0.0000 |
|
-1.1757 |
0.2255 |
0.0000 |
F3 |
-1.1461 |
-0.2766 |
0.0000 |
|
1.1620 |
0.1994 |
0.0000 |
H4 |
-0.1860 |
1.5058 |
0.0000 |
|
0.0850 |
-1.5149 |
0.0000 |
H5 |
1.2877 |
-1.2248 |
0.0000 |
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-1.2031 |
1.3080 |
0.0000 |
H6 |
2.0843 |
0.4599 |
0.0000 |
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-2.1103 |
-0.3197 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
H4 |
H5 |
H6 |
C1 |
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1.3241 |
1.3505 |
1.0840 |
2.1030 |
2.0844 |
C2 |
1.3241 |
| 2.3378 |
2.1490 |
1.0829 |
1.0821 |
F3 |
1.3505 |
2.3378 |
| 2.0245 |
2.6120 |
3.3132 |
H4 |
1.0840 |
2.1490 |
2.0245 |
| 3.1029 |
2.4996 |
H5 |
2.1030 |
1.0829 |
2.6120 |
3.1029 |
| 1.8635 |
H6 |
2.0844 |
1.0821 |
3.3132 |
2.4996 |
1.8635 |
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Maximum atom distance is 3.3132Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
F3 |
121.870 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
121.470 |
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C1 |
C2 |
H6 |
119.724 |
C2 |
C1 |
H4 |
126.070 |
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F3 |
C1 |
H4 |
112.060 |
H5 |
C2 |
H6 |
118.806 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.