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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
CCD/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2643 |
0.0000 |
|
0.2438 |
-0.1021 |
0.0000 |
| C2 |
1.3068 |
-0.1063 |
0.0000 |
|
0.4065 |
1.2465 |
0.0000 |
| C3 |
1.2842 |
-1.5490 |
0.0000 |
|
-0.9330 |
1.7827 |
0.0000 |
| C4 |
-0.0273 |
-1.9044 |
0.0000 |
|
-1.7672 |
0.7101 |
0.0000 |
| O5 |
-0.8286 |
-0.8002 |
0.0000 |
|
-1.0581 |
-0.4554 |
0.0000 |
| Cl6 |
-0.7355 |
1.8053 |
0.0000 |
|
1.3813 |
-1.3756 |
0.0000 |
| H7 |
2.1614 |
0.5525 |
0.0000 |
|
1.3442 |
1.7804 |
0.0000 |
| H8 |
2.1326 |
-2.2176 |
0.0000 |
|
-1.2222 |
2.8235 |
0.0000 |
| H9 |
-0.5426 |
-2.8518 |
0.0000 |
|
-2.8402 |
0.6007 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
Cl6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3583 |
2.2220 |
2.1689 |
1.3490 |
1.7076 |
2.1805 |
3.2723 |
3.1630 |
| C2 |
1.3583 |
|
1.4428 |
2.2390 |
2.2453 |
2.7974 |
1.0791 |
2.2670 |
3.3103 |
| C3 |
2.2220 |
1.4428 |
|
1.3589 |
2.2416 |
3.9154 |
2.2772 |
1.0802 |
2.2438 |
| C4 |
2.1689 |
2.2390 |
1.3589 |
|
1.3643 |
3.7767 |
3.2904 |
2.1825 |
1.0785 |
| O5 |
1.3490 |
2.2453 |
2.2416 |
1.3643 |
| 2.6072 |
3.2818 |
3.2830 |
2.0715 |
| Cl6 |
1.7076 |
2.7974 |
3.9154 |
3.7767 |
2.6072 |
| 3.1562 |
4.9406 |
4.6612 |
| H7 |
2.1805 |
1.0791 |
2.2772 |
3.2904 |
3.2818 |
3.1562 |
| 2.7702 |
4.3475 |
| H8 |
3.2723 |
2.2670 |
1.0802 |
2.1825 |
3.2830 |
4.9406 |
2.7702 |
| 2.7493 |
| H9 |
3.1630 |
3.3103 |
2.2438 |
1.0785 |
2.0715 |
4.6612 |
4.3475 |
2.7493 |
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Maximum atom distance is 4.9406Å
between atoms Cl6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
104.938 |
|
C1 |
O5 |
C4 |
106.133 |
|
C2 |
C1 |
O5 |
112.065 |
|
C2 |
C1 |
Cl6 |
131.349 |
|
C2 |
C3 |
C4 |
106.059 |
|
C3 |
C4 |
O5 |
110.806 |
|
O5 |
C1 |
Cl6 |
116.586 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.539 |
|
C2 |
C3 |
H8 |
127.347 |
|
C3 |
C2 |
H7 |
128.524 |
|
C3 |
C4 |
H9 |
133.702 |
|
C4 |
C3 |
H8 |
126.594 |
|
O5 |
C4 |
H9 |
115.492 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.