|
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
PBE1PBE/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2663 |
0.0000 |
|
0.2471 |
-0.0992 |
0.0000 |
| C2 |
1.3078 |
-0.0999 |
0.0000 |
|
0.3945 |
1.2509 |
0.0000 |
| C3 |
1.2942 |
-1.5301 |
0.0000 |
|
-0.9380 |
1.7710 |
0.0000 |
| C4 |
-0.0113 |
-1.9002 |
0.0000 |
|
-1.7677 |
0.6974 |
0.0000 |
| O5 |
-0.8177 |
-0.8045 |
0.0000 |
|
-1.0512 |
-0.4592 |
0.0000 |
| Cl6 |
-0.7524 |
1.7940 |
0.0000 |
|
1.3846 |
-1.3665 |
0.0000 |
| H7 |
2.1612 |
0.5618 |
0.0000 |
|
1.3264 |
1.7965 |
0.0000 |
| H8 |
2.1507 |
-2.1897 |
0.0000 |
|
-1.2310 |
2.8116 |
0.0000 |
| H9 |
-0.5233 |
-2.8499 |
0.0000 |
|
-2.8398 |
0.5759 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
Cl6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3581 |
2.2140 |
2.1665 |
1.3473 |
1.7029 |
2.1814 |
3.2646 |
3.1599 |
| C2 |
1.3581 |
|
1.4303 |
2.2319 |
2.2393 |
2.7984 |
1.0799 |
2.2534 |
3.3039 |
| C3 |
2.2140 |
1.4303 |
|
1.3569 |
2.2330 |
3.9036 |
2.2645 |
1.0811 |
2.2461 |
| C4 |
2.1665 |
2.2319 |
1.3569 |
|
1.3605 |
3.7678 |
3.2835 |
2.1813 |
1.0790 |
| O5 |
1.3473 |
2.2393 |
2.2330 |
1.3605 |
| 2.5993 |
3.2773 |
3.2757 |
2.0665 |
| Cl6 |
1.7029 |
2.7984 |
3.9036 |
3.7678 |
2.5993 |
| 3.1635 |
4.9293 |
4.6496 |
| H7 |
2.1814 |
1.0799 |
2.2645 |
3.2835 |
3.2773 |
3.1635 |
| 2.7514 |
4.3413 |
| H8 |
3.2646 |
2.2534 |
1.0811 |
2.1813 |
3.2757 |
4.9293 |
2.7514 |
| 2.7543 |
| H9 |
3.1599 |
3.3039 |
2.2461 |
1.0790 |
2.0665 |
4.6496 |
4.3413 |
2.7543 |
|
Maximum atom distance is 4.9293Å
between atoms Cl6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
105.094 |
|
C1 |
O5 |
C4 |
106.280 |
|
C2 |
C1 |
O5 |
111.725 |
|
C2 |
C1 |
Cl6 |
131.863 |
|
C2 |
C3 |
C4 |
106.375 |
|
C3 |
C4 |
O5 |
110.526 |
|
O5 |
C1 |
Cl6 |
116.412 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.574 |
|
C2 |
C3 |
H8 |
127.049 |
|
C3 |
C2 |
H7 |
128.332 |
|
C3 |
C4 |
H9 |
134.159 |
|
C4 |
C3 |
H8 |
126.577 |
|
O5 |
C4 |
H9 |
115.314 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.