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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
B3PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2664 |
0.0000 |
|
0.2462 |
-0.1019 |
0.0000 |
| C2 |
1.3099 |
-0.0990 |
0.0000 |
|
0.4096 |
1.2481 |
0.0000 |
| C3 |
1.2985 |
-1.5306 |
0.0000 |
|
-0.9175 |
1.7852 |
0.0000 |
| C4 |
-0.0072 |
-1.9055 |
0.0000 |
|
-1.7633 |
0.7222 |
0.0000 |
| O5 |
-0.8184 |
-0.8082 |
0.0000 |
|
-1.0598 |
-0.4470 |
0.0000 |
| Cl6 |
-0.7566 |
1.7976 |
0.0000 |
|
1.3714 |
-1.3867 |
0.0000 |
| H7 |
2.1621 |
0.5633 |
0.0000 |
|
1.3475 |
1.7821 |
0.0000 |
| H8 |
2.1561 |
-2.1879 |
0.0000 |
|
-1.1968 |
2.8291 |
0.0000 |
| H9 |
-0.5148 |
-2.8570 |
0.0000 |
|
-2.8367 |
0.6172 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
Cl6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3599 |
2.2170 |
2.1719 |
1.3508 |
1.7079 |
2.1823 |
3.2669 |
3.1656 |
| C2 |
1.3599 |
|
1.4316 |
2.2357 |
2.2434 |
2.8049 |
1.0793 |
2.2538 |
3.3070 |
| C3 |
2.2170 |
1.4316 |
|
1.3585 |
2.2368 |
3.9115 |
2.2650 |
1.0806 |
2.2467 |
| C4 |
2.1719 |
2.2357 |
1.3585 |
|
1.3646 |
3.7782 |
3.2864 |
2.1817 |
1.0785 |
| O5 |
1.3508 |
2.2434 |
2.2368 |
1.3646 |
| 2.6065 |
3.2809 |
3.2790 |
2.0712 |
| Cl6 |
1.7079 |
2.8049 |
3.9115 |
3.7782 |
2.6065 |
| 3.1689 |
4.9364 |
4.6609 |
| H7 |
2.1823 |
1.0793 |
2.2650 |
3.2864 |
3.2809 |
3.1689 |
| 2.7512 |
4.3433 |
| H8 |
3.2669 |
2.2538 |
1.0806 |
2.1817 |
3.2790 |
4.9364 |
2.7512 |
| 2.7535 |
| H9 |
3.1656 |
3.3070 |
2.2467 |
1.0785 |
2.0712 |
4.6609 |
4.3433 |
2.7535 |
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Maximum atom distance is 4.9364Å
between atoms Cl6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
105.130 |
|
C1 |
O5 |
C4 |
106.231 |
|
C2 |
C1 |
O5 |
111.707 |
|
C2 |
C1 |
Cl6 |
131.884 |
|
C2 |
C3 |
C4 |
106.478 |
|
C3 |
C4 |
O5 |
110.454 |
|
O5 |
C1 |
Cl6 |
116.410 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.559 |
|
C2 |
C3 |
H8 |
127.013 |
|
C3 |
C2 |
H7 |
128.311 |
|
C3 |
C4 |
H9 |
134.100 |
|
C4 |
C3 |
H8 |
126.509 |
|
O5 |
C4 |
H9 |
115.445 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.