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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
CISD/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2823 |
0.0000 |
|
0.2614 |
-0.1066 |
0.0000 |
| C2 |
1.2956 |
-0.1016 |
0.0000 |
|
0.3952 |
1.2380 |
0.0000 |
| C3 |
1.2862 |
-1.5562 |
0.0000 |
|
-0.9551 |
1.7787 |
0.0000 |
| C4 |
-0.0096 |
-1.9453 |
0.0000 |
|
-1.8049 |
0.7259 |
0.0000 |
| O5 |
-0.8469 |
-0.8172 |
0.0000 |
|
-1.0766 |
-0.4756 |
0.0000 |
| Cl6 |
-0.7323 |
1.8240 |
0.0000 |
|
1.4123 |
-1.3670 |
0.0000 |
| H7 |
2.1520 |
0.5437 |
0.0000 |
|
1.3163 |
1.7873 |
0.0000 |
| H8 |
2.1475 |
-2.1966 |
0.0000 |
|
-1.2228 |
2.8181 |
0.0000 |
| H9 |
-0.5080 |
-2.8926 |
0.0000 |
|
-2.8702 |
0.6221 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
Cl6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3513 |
2.2438 |
2.2277 |
1.3879 |
1.7068 |
2.1679 |
3.2798 |
3.2153 |
| C2 |
1.3513 |
|
1.4546 |
2.2589 |
2.2589 |
2.7965 |
1.0724 |
2.2616 |
3.3230 |
| C3 |
2.2438 |
1.4546 |
|
1.3530 |
2.2575 |
3.9370 |
2.2714 |
1.0733 |
2.2372 |
| C4 |
2.2277 |
2.2589 |
1.3530 |
|
1.4049 |
3.8380 |
3.2967 |
2.1717 |
1.0704 |
| O5 |
1.3879 |
2.2589 |
2.2575 |
1.4049 |
| 2.6437 |
3.2933 |
3.2969 |
2.1029 |
| Cl6 |
1.7068 |
2.7965 |
3.9370 |
3.8380 |
2.6437 |
| 3.1557 |
4.9456 |
4.7219 |
| H7 |
2.1679 |
1.0724 |
2.2714 |
3.2967 |
3.2933 |
3.1557 |
| 2.7403 |
4.3456 |
| H8 |
3.2798 |
2.2616 |
1.0733 |
2.1717 |
3.2969 |
4.9456 |
2.7403 |
| 2.7452 |
| H9 |
3.2153 |
3.3230 |
2.2372 |
1.0704 |
2.1029 |
4.7219 |
4.3456 |
2.7452 |
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Maximum atom distance is 4.9456Å
between atoms Cl6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
106.138 |
|
C1 |
O5 |
C4 |
105.808 |
|
C2 |
C1 |
O5 |
111.100 |
|
C2 |
C1 |
Cl6 |
131.915 |
|
C2 |
C3 |
C4 |
107.083 |
|
C3 |
C4 |
O5 |
109.871 |
|
O5 |
C1 |
Cl6 |
116.985 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.496 |
|
C2 |
C3 |
H8 |
126.264 |
|
C3 |
C2 |
H7 |
127.366 |
|
C3 |
C4 |
H9 |
134.466 |
|
C4 |
C3 |
H8 |
126.652 |
|
O5 |
C4 |
H9 |
115.663 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.