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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
BLYP/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2846 |
0.0000 |
|
0.2623 |
-0.1103 |
0.0000 |
| C2 |
1.3140 |
-0.1144 |
0.0000 |
|
0.4038 |
1.2557 |
0.0000 |
| C3 |
1.3007 |
-1.5676 |
0.0000 |
|
-0.9410 |
1.8066 |
0.0000 |
| C4 |
-0.0116 |
-1.9689 |
0.0000 |
|
-1.8195 |
0.7523 |
0.0000 |
| O5 |
-0.8706 |
-0.8287 |
0.0000 |
|
-1.1013 |
-0.4814 |
0.0000 |
| Cl6 |
-0.7346 |
1.8489 |
0.0000 |
|
1.4197 |
-1.3937 |
0.0000 |
| H7 |
2.1811 |
0.5332 |
0.0000 |
|
1.3368 |
1.8040 |
0.0000 |
| H8 |
2.1713 |
-2.2131 |
0.0000 |
|
-1.1987 |
2.8593 |
0.0000 |
| H9 |
-0.5178 |
-2.9238 |
0.0000 |
|
-2.8960 |
0.6557 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
Cl6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3733 |
2.2633 |
2.2535 |
1.4132 |
1.7282 |
2.1952 |
3.3095 |
3.2499 |
| C2 |
1.3733 |
|
1.4532 |
2.2796 |
2.2984 |
2.8375 |
1.0822 |
2.2670 |
3.3539 |
| C3 |
2.2633 |
1.4532 |
|
1.3723 |
2.2936 |
3.9768 |
2.2778 |
1.0838 |
2.2686 |
| C4 |
2.2535 |
2.2796 |
1.3723 |
|
1.4276 |
3.8856 |
3.3269 |
2.1965 |
1.0808 |
| O5 |
1.4132 |
2.2984 |
2.2936 |
1.4276 |
| 2.6810 |
3.3418 |
3.3421 |
2.1247 |
| Cl6 |
1.7282 |
2.8375 |
3.9768 |
3.8856 |
2.6810 |
| 3.1988 |
4.9944 |
4.7776 |
| H7 |
2.1952 |
1.0822 |
2.2778 |
3.3269 |
3.3418 |
3.1988 |
| 2.7463 |
4.3858 |
| H8 |
3.3095 |
2.2670 |
1.0838 |
2.1965 |
3.3421 |
4.9944 |
2.7463 |
| 2.7814 |
| H9 |
3.2499 |
3.3539 |
2.2686 |
1.0808 |
2.1247 |
4.7776 |
4.3858 |
2.7814 |
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Maximum atom distance is 4.9944Å
between atoms Cl6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
106.364 |
|
C1 |
O5 |
C4 |
104.981 |
|
C2 |
C1 |
O5 |
111.136 |
|
C2 |
C1 |
Cl6 |
132.046 |
|
C2 |
C3 |
C4 |
107.528 |
|
C3 |
C4 |
O5 |
109.990 |
|
O5 |
C1 |
Cl6 |
116.818 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.355 |
|
C2 |
C3 |
H8 |
126.032 |
|
C3 |
C2 |
H7 |
127.281 |
|
C3 |
C4 |
H9 |
134.931 |
|
C4 |
C3 |
H8 |
126.440 |
|
O5 |
C4 |
H9 |
115.079 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.