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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
B1B95/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4294 |
0.0000 |
|
0.0273 |
0.4286 |
0.0000 |
C2 |
1.1859 |
-0.1553 |
0.0000 |
|
1.1736 |
-0.2304 |
0.0000 |
F3 |
-1.1448 |
-0.2635 |
0.0000 |
|
-1.1592 |
-0.1901 |
0.0000 |
H4 |
-0.1729 |
1.5066 |
0.0000 |
|
-0.0767 |
1.5145 |
0.0000 |
H5 |
1.2779 |
-1.2398 |
0.0000 |
|
1.1964 |
-1.3186 |
0.0000 |
H6 |
2.0825 |
0.4595 |
0.0000 |
|
2.1075 |
0.3260 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
H4 |
H5 |
H6 |
C1 |
|
1.3222 |
1.3382 |
1.0909 |
2.1022 |
2.0827 |
C2 |
1.3222 |
| 2.3332 |
2.1467 |
1.0884 |
1.0871 |
F3 |
1.3382 |
2.3332 |
| 2.0193 |
2.6120 |
3.3073 |
H4 |
1.0909 |
2.1467 |
2.0193 |
| 3.1060 |
2.4866 |
H5 |
2.1022 |
1.0884 |
2.6120 |
3.1060 |
| 1.8802 |
H6 |
2.0827 |
1.0871 |
3.3073 |
2.4866 |
1.8802 |
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Maximum atom distance is 3.3073Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
F3 |
122.568 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
121.093 |
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C1 |
C2 |
H6 |
119.316 |
C2 |
C1 |
H4 |
125.365 |
|
F3 |
C1 |
H4 |
112.067 |
H5 |
C2 |
H6 |
119.591 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.