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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
BLYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2701 |
0.0000 |
|
0.2488 |
-0.1051 |
0.0000 |
| C2 |
1.3168 |
-0.0946 |
0.0000 |
|
0.4253 |
1.2499 |
0.0000 |
| C3 |
1.3177 |
-1.5334 |
0.0000 |
|
-0.8998 |
1.8105 |
0.0000 |
| C4 |
0.0126 |
-1.9301 |
0.0000 |
|
-1.7731 |
0.7627 |
0.0000 |
| O5 |
-0.8249 |
-0.8249 |
0.0000 |
|
-1.0808 |
-0.4389 |
0.0000 |
| Cl6 |
-0.7735 |
1.8131 |
0.0000 |
|
1.3692 |
-1.4181 |
0.0000 |
| H7 |
2.1677 |
0.5719 |
0.0000 |
|
1.3703 |
1.7743 |
0.0000 |
| H8 |
2.1851 |
-2.1808 |
0.0000 |
|
-1.1587 |
2.8615 |
0.0000 |
| H9 |
-0.4871 |
-2.8875 |
0.0000 |
|
-2.8494 |
0.6749 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
Cl6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3664 |
2.2336 |
2.2002 |
1.3709 |
1.7260 |
2.1886 |
3.2836 |
3.1949 |
| C2 |
1.3664 |
|
1.4388 |
2.2517 |
2.2628 |
2.8300 |
1.0808 |
2.2597 |
3.3248 |
| C3 |
2.2336 |
1.4388 |
|
1.3641 |
2.2567 |
3.9462 |
2.2704 |
1.0824 |
2.2563 |
| C4 |
2.2002 |
2.2517 |
1.3641 |
|
1.3867 |
3.8249 |
3.3022 |
2.1869 |
1.0799 |
| O5 |
1.3709 |
2.2628 |
2.2567 |
1.3867 |
| 2.6385 |
3.3025 |
3.3013 |
2.0901 |
| Cl6 |
1.7260 |
2.8300 |
3.9462 |
3.8249 |
2.6385 |
| 3.1924 |
4.9704 |
4.7093 |
| H7 |
2.1886 |
1.0808 |
2.2704 |
3.3022 |
3.3025 |
3.1924 |
| 2.7528 |
4.3606 |
| H8 |
3.2836 |
2.2597 |
1.0824 |
2.1869 |
3.3013 |
4.9704 |
2.7528 |
| 2.7640 |
| H9 |
3.1949 |
3.3248 |
2.2563 |
1.0799 |
2.0901 |
4.7093 |
4.3606 |
2.7640 |
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Maximum atom distance is 4.9704Å
between atoms Cl6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
105.515 |
|
C1 |
O5 |
C4 |
105.857 |
|
C2 |
C1 |
O5 |
111.511 |
|
C2 |
C1 |
Cl6 |
132.105 |
|
C2 |
C3 |
C4 |
106.873 |
|
C3 |
C4 |
O5 |
110.244 |
|
O5 |
C1 |
Cl6 |
116.384 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.447 |
|
C2 |
C3 |
H8 |
126.776 |
|
C3 |
C2 |
H7 |
128.038 |
|
C3 |
C4 |
H9 |
134.469 |
|
C4 |
C3 |
H8 |
126.351 |
|
O5 |
C4 |
H9 |
115.287 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.