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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
TPSSh/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2660 |
0.0000 |
|
0.2445 |
-0.1047 |
0.0000 |
| C2 |
1.3102 |
-0.0908 |
0.0000 |
|
0.4322 |
1.2402 |
0.0000 |
| C3 |
1.3110 |
-1.5230 |
0.0000 |
|
-0.8841 |
1.8046 |
0.0000 |
| C4 |
0.0120 |
-1.9137 |
0.0000 |
|
-1.7546 |
0.7642 |
0.0000 |
| O5 |
-0.8152 |
-0.8184 |
0.0000 |
|
-1.0732 |
-0.4273 |
0.0000 |
| Cl6 |
-0.7717 |
1.7986 |
0.0000 |
|
1.3498 |
-1.4173 |
0.0000 |
| H7 |
2.1564 |
0.5757 |
0.0000 |
|
1.3779 |
1.7558 |
0.0000 |
| H8 |
2.1741 |
-2.1699 |
0.0000 |
|
-1.1392 |
2.8526 |
0.0000 |
| H9 |
-0.4889 |
-2.8661 |
0.0000 |
|
-2.8272 |
0.6785 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
Cl6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3580 |
2.2179 |
2.1798 |
1.3566 |
1.7160 |
2.1786 |
3.2650 |
3.1700 |
| C2 |
1.3580 |
|
1.4322 |
2.2379 |
2.2465 |
2.8115 |
1.0772 |
2.2514 |
3.3074 |
| C3 |
2.2179 |
1.4322 |
|
1.3565 |
2.2399 |
3.9206 |
2.2626 |
1.0786 |
2.2458 |
| C4 |
2.1798 |
2.2379 |
1.3565 |
|
1.3726 |
3.7942 |
3.2857 |
2.1772 |
1.0761 |
| O5 |
1.3566 |
2.2465 |
2.2399 |
1.3726 |
| 2.6174 |
3.2824 |
3.2806 |
2.0735 |
| Cl6 |
1.7160 |
2.8115 |
3.9206 |
3.7942 |
2.6174 |
| 3.1733 |
4.9424 |
4.6733 |
| H7 |
2.1786 |
1.0772 |
2.2626 |
3.2857 |
3.2824 |
3.1733 |
| 2.7457 |
4.3410 |
| H8 |
3.2650 |
2.2514 |
1.0786 |
2.1772 |
3.2806 |
4.9424 |
2.7457 |
| 2.7525 |
| H9 |
3.1700 |
3.3074 |
2.2458 |
1.0761 |
2.0735 |
4.6733 |
4.3410 |
2.7525 |
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Maximum atom distance is 4.9424Å
between atoms Cl6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
105.264 |
|
C1 |
O5 |
C4 |
106.005 |
|
C2 |
C1 |
O5 |
111.700 |
|
C2 |
C1 |
Cl6 |
131.960 |
|
C2 |
C3 |
C4 |
106.711 |
|
C3 |
C4 |
O5 |
110.319 |
|
O5 |
C1 |
Cl6 |
116.339 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.539 |
|
C2 |
C3 |
H8 |
126.882 |
|
C3 |
C2 |
H7 |
128.196 |
|
C3 |
C4 |
H9 |
134.486 |
|
C4 |
C3 |
H8 |
126.407 |
|
O5 |
C4 |
H9 |
115.195 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.