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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
QCISD/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2689 |
0.0000 |
|
0.2443 |
-0.1125 |
0.0000 |
| C2 |
1.3093 |
-0.0865 |
0.0000 |
|
0.4691 |
1.2255 |
0.0000 |
| C3 |
1.3115 |
-1.5278 |
0.0000 |
|
-0.8392 |
1.8303 |
0.0000 |
| C4 |
0.0104 |
-1.9132 |
0.0000 |
|
-1.7335 |
0.8097 |
0.0000 |
| O5 |
-0.8205 |
-0.8175 |
0.0000 |
|
-1.0858 |
-0.4033 |
0.0000 |
| Cl6 |
-0.7684 |
1.7973 |
0.0000 |
|
1.3111 |
-1.4497 |
0.0000 |
| H7 |
2.1532 |
0.5804 |
0.0000 |
|
1.4279 |
1.7131 |
0.0000 |
| H8 |
2.1714 |
-2.1757 |
0.0000 |
|
-1.0680 |
2.8823 |
0.0000 |
| H9 |
-0.4852 |
-2.8670 |
0.0000 |
|
-2.8071 |
0.7585 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
Cl6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3567 |
2.2245 |
2.1822 |
1.3615 |
1.7107 |
2.1757 |
3.2697 |
3.1732 |
| C2 |
1.3567 |
|
1.4413 |
2.2414 |
2.2518 |
2.8046 |
1.0756 |
2.2601 |
3.3093 |
| C3 |
2.2245 |
1.4413 |
|
1.3570 |
2.2472 |
3.9220 |
2.2700 |
1.0766 |
2.2409 |
| C4 |
2.1822 |
2.2414 |
1.3570 |
|
1.3751 |
3.7914 |
3.2879 |
2.1768 |
1.0748 |
| O5 |
1.3615 |
2.2518 |
2.2472 |
1.3751 |
| 2.6153 |
3.2860 |
3.2857 |
2.0767 |
| Cl6 |
1.7107 |
2.8046 |
3.9220 |
3.7914 |
2.6153 |
| 3.1649 |
4.9424 |
4.6729 |
| H7 |
2.1757 |
1.0756 |
2.2700 |
3.2879 |
3.2860 |
3.1649 |
| 2.7562 |
4.3412 |
| H8 |
3.2697 |
2.2601 |
1.0766 |
2.1768 |
3.2857 |
4.9424 |
2.7562 |
| 2.7450 |
| H9 |
3.1732 |
3.3093 |
2.2409 |
1.0748 |
2.0767 |
4.6729 |
4.3412 |
2.7450 |
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Maximum atom distance is 4.9424Å
between atoms Cl6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
105.276 |
|
C1 |
O5 |
C4 |
105.764 |
|
C2 |
C1 |
O5 |
111.873 |
|
C2 |
C1 |
Cl6 |
131.879 |
|
C2 |
C3 |
C4 |
106.411 |
|
C3 |
C4 |
O5 |
110.675 |
|
O5 |
C1 |
Cl6 |
116.248 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.494 |
|
C2 |
C3 |
H8 |
127.087 |
|
C3 |
C2 |
H7 |
128.229 |
|
C3 |
C4 |
H9 |
133.958 |
|
C4 |
C3 |
H8 |
126.501 |
|
O5 |
C4 |
H9 |
115.367 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.