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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/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2658 |
0.0000 |
|
0.2456 |
-0.1016 |
0.0000 |
| C2 |
1.3118 |
-0.1035 |
0.0000 |
|
0.4057 |
1.2518 |
0.0000 |
| C3 |
1.2945 |
-1.5372 |
0.0000 |
|
-0.9258 |
1.7837 |
0.0000 |
| C4 |
-0.0162 |
-1.9059 |
0.0000 |
|
-1.7674 |
0.7134 |
0.0000 |
| O5 |
-0.8225 |
-0.8051 |
0.0000 |
|
-1.0584 |
-0.4524 |
0.0000 |
| Cl6 |
-0.7502 |
1.8017 |
0.0000 |
|
1.3783 |
-1.3818 |
0.0000 |
| H7 |
2.1704 |
0.5607 |
0.0000 |
|
1.3476 |
1.7914 |
0.0000 |
| H8 |
2.1534 |
-2.2034 |
0.0000 |
|
-1.2132 |
2.8320 |
0.0000 |
| H9 |
-0.5316 |
-2.8607 |
0.0000 |
|
-2.8467 |
0.6020 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
Cl6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3628 |
2.2195 |
2.1717 |
1.3503 |
1.7093 |
2.1904 |
3.2762 |
3.1714 |
| C2 |
1.3628 |
|
1.4338 |
2.2388 |
2.2467 |
2.8074 |
1.0855 |
2.2622 |
3.3167 |
| C3 |
2.2195 |
1.4338 |
|
1.3615 |
2.2400 |
3.9152 |
2.2734 |
1.0870 |
2.2553 |
| C4 |
2.1717 |
2.2388 |
1.3615 |
|
1.3645 |
3.7796 |
3.2963 |
2.1899 |
1.0851 |
| O5 |
1.3503 |
2.2467 |
2.2400 |
1.3645 |
| 2.6078 |
3.2899 |
3.2880 |
2.0761 |
| Cl6 |
1.7093 |
2.8074 |
3.9152 |
3.7796 |
2.6078 |
| 3.1733 |
4.9468 |
4.6676 |
| H7 |
2.1904 |
1.0855 |
2.2734 |
3.2963 |
3.2899 |
3.1733 |
| 2.7641 |
4.3597 |
| H8 |
3.2762 |
2.2622 |
1.0870 |
2.1899 |
3.2880 |
4.9468 |
2.7641 |
| 2.7643 |
| H9 |
3.1714 |
3.3167 |
2.2553 |
1.0851 |
2.0761 |
4.6676 |
4.3597 |
2.7643 |
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Maximum atom distance is 4.9468Å
between atoms Cl6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
105.028 |
|
C1 |
O5 |
C4 |
106.250 |
|
C2 |
C1 |
O5 |
111.805 |
|
C2 |
C1 |
Cl6 |
131.753 |
|
C2 |
C3 |
C4 |
106.407 |
|
C3 |
C4 |
O5 |
110.511 |
|
O5 |
C1 |
Cl6 |
116.442 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.553 |
|
C2 |
C3 |
H8 |
127.104 |
|
C3 |
C2 |
H7 |
128.420 |
|
C3 |
C4 |
H9 |
134.075 |
|
C4 |
C3 |
H8 |
126.489 |
|
O5 |
C4 |
H9 |
115.415 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.