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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
wB97X-D/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2628 |
0.0000 |
|
0.2422 |
-0.1019 |
0.0000 |
| C2 |
1.3051 |
-0.0955 |
0.0000 |
|
0.4180 |
1.2401 |
0.0000 |
| C3 |
1.2939 |
-1.5287 |
0.0000 |
|
-0.9075 |
1.7854 |
0.0000 |
| C4 |
-0.0077 |
-1.8971 |
0.0000 |
|
-1.7517 |
0.7284 |
0.0000 |
| O5 |
-0.8131 |
-0.8051 |
0.0000 |
|
-1.0574 |
-0.4373 |
0.0000 |
| Cl6 |
-0.7546 |
1.7916 |
0.0000 |
|
1.3590 |
-1.3902 |
0.0000 |
| H7 |
2.1525 |
0.5693 |
0.0000 |
|
1.3593 |
1.7634 |
0.0000 |
| H8 |
2.1470 |
-2.1879 |
0.0000 |
|
-1.1844 |
2.8273 |
0.0000 |
| H9 |
-0.5146 |
-2.8469 |
0.0000 |
|
-2.8238 |
0.6293 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
Cl6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3534 |
2.2099 |
2.1599 |
1.3422 |
1.7050 |
2.1742 |
3.2581 |
3.1520 |
| C2 |
1.3534 |
|
1.4333 |
2.2292 |
2.2339 |
2.7935 |
1.0770 |
2.2554 |
3.2988 |
| C3 |
2.2099 |
1.4333 |
|
1.3527 |
2.2278 |
3.9015 |
2.2669 |
1.0781 |
2.2380 |
| C4 |
2.1599 |
2.2292 |
1.3527 |
|
1.3568 |
3.7636 |
3.2786 |
2.1742 |
1.0767 |
| O5 |
1.3422 |
2.2339 |
2.2278 |
1.3568 |
| 2.5974 |
3.2686 |
3.2671 |
2.0635 |
| Cl6 |
1.7050 |
2.7935 |
3.9015 |
3.7636 |
2.5974 |
| 3.1536 |
4.9250 |
4.6448 |
| H7 |
2.1742 |
1.0770 |
2.2669 |
3.2786 |
3.2686 |
3.1536 |
| 2.7572 |
4.3341 |
| H8 |
3.2581 |
2.2554 |
1.0781 |
2.1742 |
3.2671 |
4.9250 |
2.7572 |
| 2.7420 |
| H9 |
3.1520 |
3.2988 |
2.2380 |
1.0767 |
2.0635 |
4.6448 |
4.3341 |
2.7420 |
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Maximum atom distance is 4.9250Å
between atoms Cl6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
104.901 |
|
C1 |
O5 |
C4 |
106.304 |
|
C2 |
C1 |
O5 |
111.935 |
|
C2 |
C1 |
Cl6 |
131.620 |
|
C2 |
C3 |
C4 |
106.251 |
|
C3 |
C4 |
O5 |
110.609 |
|
O5 |
C1 |
Cl6 |
116.445 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.534 |
|
C2 |
C3 |
H8 |
127.242 |
|
C3 |
C2 |
H7 |
128.565 |
|
C3 |
C4 |
H9 |
133.893 |
|
C4 |
C3 |
H8 |
126.507 |
|
O5 |
C4 |
H9 |
115.498 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.