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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
HF/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2639 |
0.0000 |
|
0.2401 |
-0.1095 |
0.0000 |
| C2 |
1.3199 |
-0.0852 |
0.0000 |
|
0.4701 |
1.2363 |
0.0000 |
| C3 |
1.3321 |
-1.5473 |
0.0000 |
|
-0.8551 |
1.8540 |
0.0000 |
| C4 |
0.0249 |
-1.9517 |
0.0000 |
|
-1.7655 |
0.8324 |
0.0000 |
| O5 |
-0.8063 |
-0.8425 |
0.0000 |
|
-1.1011 |
-0.3841 |
0.0000 |
| Cl6 |
-0.7945 |
1.8334 |
0.0000 |
|
1.3385 |
-1.4835 |
0.0000 |
| H7 |
2.1581 |
0.5787 |
0.0000 |
|
1.4219 |
1.7235 |
0.0000 |
| H8 |
2.1953 |
-2.1802 |
0.0000 |
|
-1.0729 |
2.9020 |
0.0000 |
| H9 |
-0.4590 |
-2.9038 |
0.0000 |
|
-2.8325 |
0.7872 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
Cl6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3653 |
2.2483 |
2.2157 |
1.3690 |
1.7591 |
2.1809 |
3.2853 |
3.2008 |
| C2 |
1.3653 |
|
1.4621 |
2.2718 |
2.2571 |
2.8551 |
1.0692 |
2.2706 |
3.3331 |
| C3 |
2.2483 |
1.4621 |
|
1.3684 |
2.2516 |
3.9939 |
2.2808 |
1.0704 |
2.2468 |
| C4 |
2.2157 |
2.2718 |
1.3684 |
|
1.3861 |
3.8728 |
3.3096 |
2.1824 |
1.0680 |
| O5 |
1.3690 |
2.2571 |
2.2516 |
1.3861 |
| 2.6759 |
3.2875 |
3.2862 |
2.0904 |
| Cl6 |
1.7591 |
2.8551 |
3.9939 |
3.8728 |
2.6759 |
| 3.2081 |
5.0048 |
4.7491 |
| H7 |
2.1809 |
1.0692 |
2.2808 |
3.3096 |
3.2875 |
3.2081 |
| 2.7592 |
4.3562 |
| H8 |
3.2853 |
2.2706 |
1.0704 |
2.1824 |
3.2862 |
5.0048 |
2.7592 |
| 2.7511 |
| H9 |
3.2008 |
3.3331 |
2.2468 |
1.0680 |
2.0904 |
4.7491 |
4.3562 |
2.7511 |
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Maximum atom distance is 5.0048Å
between atoms Cl6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
105.289 |
|
C1 |
O5 |
C4 |
107.068 |
|
C2 |
C1 |
O5 |
111.272 |
|
C2 |
C1 |
Cl6 |
131.660 |
|
C2 |
C3 |
C4 |
106.715 |
|
C3 |
C4 |
O5 |
109.655 |
|
O5 |
C1 |
Cl6 |
117.068 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.806 |
|
C2 |
C3 |
H8 |
126.731 |
|
C3 |
C2 |
H7 |
127.905 |
|
C3 |
C4 |
H9 |
134.133 |
|
C4 |
C3 |
H8 |
126.554 |
|
O5 |
C4 |
H9 |
116.212 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.