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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
MP2=FULL/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2590 |
0.0000 |
|
0.2406 |
-0.0958 |
0.0000 |
| C2 |
1.3453 |
-0.0781 |
0.0000 |
|
0.4250 |
1.2788 |
0.0000 |
| C3 |
1.3727 |
-1.5335 |
0.0000 |
|
-0.9171 |
1.8425 |
0.0000 |
| C4 |
0.0561 |
-1.9561 |
0.0000 |
|
-1.7967 |
0.7755 |
0.0000 |
| O5 |
-0.8371 |
-0.8678 |
0.0000 |
|
-1.1158 |
-0.4568 |
0.0000 |
| Cl6 |
-0.8231 |
1.8413 |
0.0000 |
|
1.4064 |
-1.4457 |
0.0000 |
| H7 |
2.1930 |
0.6145 |
0.0000 |
|
1.3819 |
1.8103 |
0.0000 |
| H8 |
2.2618 |
-2.1729 |
0.0000 |
|
-1.1824 |
2.9050 |
0.0000 |
| H9 |
-0.4107 |
-2.9501 |
0.0000 |
|
-2.8929 |
0.7094 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
Cl6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3869 |
2.2577 |
2.2158 |
1.4037 |
1.7836 |
2.2217 |
3.3210 |
3.2353 |
| C2 |
1.3869 |
|
1.4557 |
2.2780 |
2.3209 |
2.8959 |
1.0946 |
2.2865 |
3.3664 |
| C3 |
2.2577 |
1.4557 |
|
1.3829 |
2.3079 |
4.0263 |
2.2992 |
1.0951 |
2.2776 |
| C4 |
2.2158 |
2.2780 |
1.3829 |
|
1.4079 |
3.8979 |
3.3428 |
2.2163 |
1.0982 |
| O5 |
1.4037 |
2.3209 |
2.3079 |
1.4079 |
| 2.7092 |
3.3732 |
3.3625 |
2.1256 |
| Cl6 |
1.7836 |
2.8959 |
4.0263 |
3.8979 |
2.7092 |
| 3.2561 |
5.0626 |
4.8092 |
| H7 |
2.2217 |
1.0946 |
2.2992 |
3.3428 |
3.3732 |
3.2561 |
| 2.7882 |
4.4143 |
| H8 |
3.3210 |
2.2865 |
1.0951 |
2.2163 |
3.3625 |
5.0626 |
2.7882 |
| 2.7832 |
| H9 |
3.2353 |
3.3664 |
2.2776 |
1.0982 |
2.1256 |
4.8092 |
4.4143 |
2.7832 |
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Maximum atom distance is 5.0626Å
between atoms Cl6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
105.142 |
|
C1 |
O5 |
C4 |
104.016 |
|
C2 |
C1 |
O5 |
112.547 |
|
C2 |
C1 |
Cl6 |
131.544 |
|
C2 |
C3 |
C4 |
106.716 |
|
C3 |
C4 |
O5 |
111.580 |
|
O5 |
C1 |
Cl6 |
115.909 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.690 |
|
C2 |
C3 |
H8 |
126.803 |
|
C3 |
C2 |
H7 |
128.168 |
|
C3 |
C4 |
H9 |
132.947 |
|
C4 |
C3 |
H8 |
126.481 |
|
O5 |
C4 |
H9 |
115.472 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.