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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C4H3ClO (Furan, 2-chloro)
1A' CS
1910171554
InChI=1S/C4H3ClO/c5-4-2-1-3-6-4/h1-3H INChIKey=YSMYHWBQQONPRD-UHFFFAOYSA-N
PBEPBE/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2700 |
0.0000 |
|
0.2490 |
-0.1044 |
0.0000 |
| C2 |
1.3207 |
-0.0980 |
0.0000 |
|
0.4202 |
1.2559 |
0.0000 |
| C3 |
1.3123 |
-1.5341 |
0.0000 |
|
-0.9075 |
1.8033 |
0.0000 |
| C4 |
-0.0017 |
-1.9187 |
0.0000 |
|
-1.7701 |
0.7402 |
0.0000 |
| O5 |
-0.8267 |
-0.8157 |
0.0000 |
|
-1.0719 |
-0.4471 |
0.0000 |
| Cl6 |
-0.7657 |
1.8065 |
0.0000 |
|
1.3700 |
-1.4046 |
0.0000 |
| H7 |
2.1776 |
0.5704 |
0.0000 |
|
1.3679 |
1.7877 |
0.0000 |
| H8 |
2.1786 |
-2.1925 |
0.0000 |
|
-1.1798 |
2.8569 |
0.0000 |
| H9 |
-0.5130 |
-2.8769 |
0.0000 |
|
-2.8515 |
0.6392 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
Cl6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3710 |
2.2309 |
2.1886 |
1.3646 |
1.7167 |
2.1982 |
3.2879 |
3.1884 |
| C2 |
1.3710 |
|
1.4361 |
2.2502 |
2.2642 |
2.8250 |
1.0867 |
2.2634 |
3.3293 |
| C3 |
2.2309 |
1.4361 |
|
1.3691 |
2.2564 |
3.9342 |
2.2755 |
1.0882 |
2.2659 |
| C4 |
2.1886 |
2.2502 |
1.3691 |
|
1.3774 |
3.8027 |
3.3083 |
2.1974 |
1.0861 |
| O5 |
1.3646 |
2.2642 |
2.2564 |
1.3774 |
| 2.6229 |
3.3086 |
3.3057 |
2.0849 |
| Cl6 |
1.7167 |
2.8250 |
3.9342 |
3.8027 |
2.6229 |
| 3.1923 |
4.9660 |
4.6902 |
| H7 |
2.1982 |
1.0867 |
2.2755 |
3.3083 |
3.3086 |
3.1923 |
| 2.7629 |
4.3730 |
| H8 |
3.2879 |
2.2634 |
1.0882 |
2.1974 |
3.3057 |
4.9660 |
2.7629 |
| 2.7772 |
| H9 |
3.1884 |
3.3293 |
2.2659 |
1.0861 |
2.0849 |
4.6902 |
4.3730 |
2.7772 |
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Maximum atom distance is 4.9660Å
between atoms Cl6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
105.232 |
|
C1 |
O5 |
C4 |
105.915 |
|
C2 |
C1 |
O5 |
111.719 |
|
C2 |
C1 |
Cl6 |
132.059 |
|
C2 |
C3 |
C4 |
106.650 |
|
C3 |
C4 |
O5 |
110.484 |
|
O5 |
C1 |
Cl6 |
116.222 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.473 |
|
C2 |
C3 |
H8 |
126.897 |
|
C3 |
C2 |
H7 |
128.295 |
|
C3 |
C4 |
H9 |
134.395 |
|
C4 |
C3 |
H8 |
126.452 |
|
O5 |
C4 |
H9 |
115.120 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.