return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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
Maximum atom distance is 4.9406Å between atoms Cl6 and H8.
picture of Furan, 2-chloro
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.