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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
mPW1PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2652 |
0.0000 |
|
0.2451 |
-0.1011 |
0.0000 |
| C2 |
1.3094 |
-0.1030 |
0.0000 |
|
0.4042 |
1.2497 |
0.0000 |
| C3 |
1.2914 |
-1.5352 |
0.0000 |
|
-0.9266 |
1.7793 |
0.0000 |
| C4 |
-0.0174 |
-1.9015 |
0.0000 |
|
-1.7644 |
0.7092 |
0.0000 |
| O5 |
-0.8206 |
-0.8028 |
0.0000 |
|
-1.0551 |
-0.4524 |
0.0000 |
| Cl6 |
-0.7481 |
1.7980 |
0.0000 |
|
1.3767 |
-1.3774 |
0.0000 |
| H7 |
2.1664 |
0.5606 |
0.0000 |
|
1.3446 |
1.7888 |
0.0000 |
| H8 |
2.1481 |
-2.2016 |
0.0000 |
|
-1.2158 |
2.8254 |
0.0000 |
| H9 |
-0.5321 |
-2.8550 |
0.0000 |
|
-2.8421 |
0.5971 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
Cl6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3602 |
2.2157 |
2.1668 |
1.3468 |
1.7056 |
2.1864 |
3.2710 |
3.1652 |
| C2 |
1.3602 |
|
1.4324 |
2.2350 |
2.2420 |
2.8013 |
1.0839 |
2.2600 |
3.3113 |
| C3 |
2.2157 |
1.4324 |
|
1.3591 |
2.2354 |
3.9077 |
2.2712 |
1.0853 |
2.2510 |
| C4 |
2.1668 |
2.2350 |
1.3591 |
|
1.3610 |
3.7710 |
3.2911 |
2.1862 |
1.0835 |
| O5 |
1.3468 |
2.2420 |
2.2354 |
1.3610 |
| 2.6018 |
3.2835 |
3.2817 |
2.0724 |
| Cl6 |
1.7056 |
2.8013 |
3.9077 |
3.7710 |
2.6018 |
| 3.1663 |
4.9381 |
4.6580 |
| H7 |
2.1864 |
1.0839 |
2.2712 |
3.2911 |
3.2835 |
3.1663 |
| 2.7623 |
4.3530 |
| H8 |
3.2710 |
2.2600 |
1.0853 |
2.1862 |
3.2817 |
4.9381 |
2.7623 |
| 2.7587 |
| H9 |
3.1652 |
3.3113 |
2.2510 |
1.0835 |
2.0724 |
4.6580 |
4.3530 |
2.7587 |
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Maximum atom distance is 4.9381Å
between atoms Cl6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
104.985 |
|
C1 |
O5 |
C4 |
106.295 |
|
C2 |
C1 |
O5 |
111.834 |
|
C2 |
C1 |
Cl6 |
131.720 |
|
C2 |
C3 |
C4 |
106.356 |
|
C3 |
C4 |
O5 |
110.531 |
|
O5 |
C1 |
Cl6 |
116.447 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
126.542 |
|
C2 |
C3 |
H8 |
127.155 |
|
C3 |
C2 |
H7 |
128.473 |
|
C3 |
C4 |
H9 |
133.999 |
|
C4 |
C3 |
H8 |
126.489 |
|
O5 |
C4 |
H9 |
115.469 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.