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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
PBEPBE/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2719 |
0.0000 |
|
0.2480 |
-0.1115 |
0.0000 |
| C2 |
1.3230 |
-0.0965 |
0.0000 |
|
0.4546 |
1.2462 |
0.0000 |
| C3 |
1.3156 |
-1.5353 |
0.0000 |
|
-0.8607 |
1.8296 |
0.0000 |
| C4 |
-0.0004 |
-1.9226 |
0.0000 |
|
-1.7536 |
0.7881 |
0.0000 |
| O5 |
-0.8263 |
-0.8163 |
0.0000 |
|
-1.0834 |
-0.4189 |
0.0000 |
| Cl6 |
-0.7690 |
1.8078 |
0.0000 |
|
1.3333 |
-1.4428 |
0.0000 |
| H7 |
2.1816 |
0.5771 |
0.0000 |
|
1.4211 |
1.7530 |
0.0000 |
| H8 |
2.1850 |
-2.1976 |
0.0000 |
|
-1.1081 |
2.8941 |
0.0000 |
| H9 |
-0.5117 |
-2.8860 |
0.0000 |
|
-2.8420 |
0.7170 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
Cl6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3733 |
2.2354 |
2.1945 |
1.3664 |
1.7176 |
2.2029 |
3.2974 |
3.1991 |
| C2 |
1.3733 |
|
1.4389 |
2.2553 |
2.2667 |
2.8289 |
1.0913 |
2.2711 |
3.3388 |
| C3 |
2.2354 |
1.4389 |
|
1.3719 |
2.2595 |
3.9398 |
2.2831 |
1.0929 |
2.2723 |
| C4 |
2.1945 |
2.2553 |
1.3719 |
|
1.3806 |
3.8087 |
3.3181 |
2.2027 |
1.0906 |
| O5 |
1.3664 |
2.2667 |
2.2595 |
1.3806 |
| 2.6247 |
3.3150 |
3.3130 |
2.0935 |
| Cl6 |
1.7176 |
2.8289 |
3.9398 |
3.8087 |
2.6247 |
| 3.1970 |
4.9768 |
4.7008 |
| H7 |
2.2029 |
1.0913 |
2.2831 |
3.3181 |
3.3150 |
3.1970 |
| 2.7747 |
4.3871 |
| H8 |
3.2974 |
2.2711 |
1.0929 |
2.2027 |
3.3130 |
4.9768 |
2.7747 |
| 2.7832 |
| H9 |
3.1991 |
3.3388 |
2.2723 |
1.0906 |
2.0935 |
4.7008 |
4.3871 |
2.7832 |
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Maximum atom distance is 4.9768Å
between atoms Cl6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
105.268 |
|
C1 |
O5 |
C4 |
106.045 |
|
C2 |
C1 |
O5 |
111.651 |
|
C2 |
C1 |
Cl6 |
132.158 |
|
C2 |
C3 |
C4 |
106.688 |
|
C3 |
C4 |
O5 |
110.348 |
|
O5 |
C1 |
Cl6 |
116.191 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.325 |
|
C2 |
C3 |
H8 |
127.004 |
|
C3 |
C2 |
H7 |
128.408 |
|
C3 |
C4 |
H9 |
134.347 |
|
C4 |
C3 |
H8 |
126.308 |
|
O5 |
C4 |
H9 |
115.305 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.