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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
MP3=FULL/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2835 |
0.0000 |
|
0.2633 |
-0.1051 |
0.0000 |
| C2 |
1.3047 |
-0.1045 |
0.0000 |
|
0.3868 |
1.2504 |
0.0000 |
| C3 |
1.2925 |
-1.5657 |
0.0000 |
|
-0.9747 |
1.7810 |
0.0000 |
| C4 |
-0.0141 |
-1.9554 |
0.0000 |
|
-1.8212 |
0.7121 |
0.0000 |
| O5 |
-0.8582 |
-0.8198 |
0.0000 |
|
-1.0796 |
-0.4929 |
0.0000 |
| Cl6 |
-0.7317 |
1.8345 |
0.0000 |
|
1.4322 |
-1.3599 |
0.0000 |
| H7 |
2.1662 |
0.5431 |
0.0000 |
|
1.3078 |
1.8103 |
0.0000 |
| H8 |
2.1568 |
-2.2112 |
0.0000 |
|
-1.2536 |
2.8231 |
0.0000 |
| H9 |
-0.5169 |
-2.9067 |
0.0000 |
|
-2.8911 |
0.5980 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
Cl6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3612 |
2.2561 |
2.2389 |
1.3977 |
1.7149 |
2.1817 |
3.2977 |
3.2318 |
| C2 |
1.3612 |
|
1.4612 |
2.2726 |
2.2781 |
2.8119 |
1.0778 |
2.2724 |
3.3422 |
| C3 |
2.2561 |
1.4612 |
|
1.3634 |
2.2763 |
3.9571 |
2.2826 |
1.0787 |
2.2521 |
| C4 |
2.2389 |
2.2726 |
1.3634 |
|
1.4149 |
3.8572 |
3.3160 |
2.1859 |
1.0760 |
| O5 |
1.3977 |
2.2781 |
2.2763 |
1.4149 |
| 2.6573 |
3.3173 |
3.3205 |
2.1146 |
| Cl6 |
1.7149 |
2.8119 |
3.9571 |
3.8572 |
2.6573 |
| 3.1726 |
4.9710 |
4.7460 |
| H7 |
2.1817 |
1.0778 |
2.2826 |
3.3160 |
3.3173 |
3.1726 |
| 2.7543 |
4.3704 |
| H8 |
3.2977 |
2.2724 |
1.0787 |
2.1859 |
3.3205 |
4.9710 |
2.7543 |
| 2.7627 |
| H9 |
3.2318 |
3.3422 |
2.2521 |
1.0760 |
2.1146 |
4.7460 |
4.3704 |
2.7627 |
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Maximum atom distance is 4.9710Å
between atoms Cl6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
106.085 |
|
C1 |
O5 |
C4 |
105.500 |
|
C2 |
C1 |
O5 |
111.314 |
|
C2 |
C1 |
Cl6 |
131.821 |
|
C2 |
C3 |
C4 |
107.086 |
|
C3 |
C4 |
O5 |
110.016 |
|
O5 |
C1 |
Cl6 |
116.866 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.503 |
|
C2 |
C3 |
H8 |
126.274 |
|
C3 |
C2 |
H7 |
127.413 |
|
C3 |
C4 |
H9 |
134.467 |
|
C4 |
C3 |
H8 |
126.640 |
|
O5 |
C4 |
H9 |
115.517 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.