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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
HF/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2559 |
0.0000 |
|
0.2356 |
-0.0999 |
0.0000 |
| C2 |
1.2920 |
-0.0717 |
0.0000 |
|
0.4385 |
1.2174 |
0.0000 |
| C3 |
1.3052 |
-1.5131 |
0.0000 |
|
-0.8833 |
1.7924 |
0.0000 |
| C4 |
0.0266 |
-1.8937 |
0.0000 |
|
-1.7330 |
0.7639 |
0.0000 |
| O5 |
-0.7874 |
-0.8165 |
0.0000 |
|
-1.0591 |
-0.4061 |
0.0000 |
| Cl6 |
-0.7807 |
1.7803 |
0.0000 |
|
1.3342 |
-1.4139 |
0.0000 |
| H7 |
2.1231 |
0.5984 |
0.0000 |
|
1.3799 |
1.7209 |
0.0000 |
| H8 |
2.1620 |
-2.1519 |
0.0000 |
|
-1.1369 |
2.8306 |
0.0000 |
| H9 |
-0.4556 |
-2.8451 |
0.0000 |
|
-2.7971 |
0.6915 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
Cl6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3329 |
2.1983 |
2.1498 |
1.3304 |
1.7127 |
2.1505 |
3.2360 |
3.1343 |
| C2 |
1.3329 |
|
1.4415 |
2.2183 |
2.2088 |
2.7796 |
1.0676 |
2.2548 |
3.2781 |
| C3 |
2.1983 |
1.4415 |
|
1.3341 |
2.2055 |
3.8984 |
2.2644 |
1.0688 |
2.2078 |
| C4 |
2.1498 |
2.2183 |
1.3341 |
|
1.3502 |
3.7617 |
3.2567 |
2.1510 |
1.0666 |
| O5 |
1.3304 |
2.2088 |
2.2055 |
1.3502 |
| 2.5968 |
3.2362 |
3.2376 |
2.0556 |
| Cl6 |
1.7127 |
2.7796 |
3.8984 |
3.7617 |
2.5968 |
| 3.1351 |
4.9114 |
4.6368 |
| H7 |
2.1505 |
1.0676 |
2.2644 |
3.2567 |
3.2362 |
3.1351 |
| 2.7506 |
4.3020 |
| H8 |
3.2360 |
2.2548 |
1.0688 |
2.1510 |
3.2376 |
4.9114 |
2.7506 |
| 2.7078 |
| H9 |
3.1343 |
3.2781 |
2.2078 |
1.0666 |
2.0556 |
4.6368 |
4.3020 |
2.7078 |
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Maximum atom distance is 4.9114Å
between atoms Cl6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
104.752 |
|
C1 |
O5 |
C4 |
106.634 |
|
C2 |
C1 |
O5 |
112.062 |
|
C2 |
C1 |
Cl6 |
131.346 |
|
C2 |
C3 |
C4 |
106.053 |
|
C3 |
C4 |
O5 |
110.499 |
|
O5 |
C1 |
Cl6 |
116.592 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.894 |
|
C2 |
C3 |
H8 |
127.235 |
|
C3 |
C2 |
H7 |
128.353 |
|
C3 |
C4 |
H9 |
133.455 |
|
C4 |
C3 |
H8 |
126.712 |
|
O5 |
C4 |
H9 |
116.047 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.