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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 C5H4O2 (furfural)
1A' OCCO trans
1910171554
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H INChIKey=HYBBIBNJHNGZAN-UHFFFAOYSA-N
HF/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2309 |
-0.3394 |
0.0000 |
|
0.0065 |
1.2768 |
0.0000 |
| C2 |
1.0032 |
-1.6860 |
0.0000 |
|
-1.3515 |
1.4222 |
0.0000 |
| C3 |
-0.3325 |
-1.9310 |
0.0000 |
|
-1.9489 |
0.2027 |
0.0000 |
| C4 |
0.0000 |
0.2922 |
0.0000 |
|
0.2813 |
-0.0791 |
0.0000 |
| C5 |
-0.9838 |
-0.6441 |
0.0000 |
|
-0.8864 |
-0.7727 |
0.0000 |
| C6 |
0.0089 |
1.7507 |
0.0000 |
|
1.6877 |
-0.4653 |
0.0000 |
| O7 |
-1.0052 |
2.4342 |
0.0000 |
|
2.0712 |
-1.6266 |
0.0000 |
| H8 |
1.8587 |
-2.3179 |
0.0000 |
|
-1.7282 |
2.4168 |
0.0000 |
| H9 |
-0.8019 |
-2.8874 |
0.0000 |
|
-2.9966 |
0.0096 |
0.0000 |
| H10 |
-2.0309 |
-0.4458 |
0.0000 |
|
-0.9790 |
-1.8344 |
0.0000 |
| H11 |
0.9939 |
2.2025 |
0.0000 |
|
2.3893 |
0.3605 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3657 |
2.2310 |
1.3834 |
2.2355 |
2.4210 |
3.5627 |
2.0757 |
3.2595 |
3.2635 |
2.5529 |
| C2 |
1.3657 |
|
1.3580 |
2.2180 |
2.2436 |
3.5776 |
4.5837 |
1.0635 |
2.1684 |
3.2778 |
3.8885 |
| C3 |
2.2310 |
1.3580 |
| 2.2479 |
1.4424 |
3.6975 |
4.4167 |
2.2251 |
1.0654 |
2.2562 |
4.3411 |
| C4 |
1.3834 |
2.2180 |
2.2479 |
|
1.3581 |
1.4585 |
2.3662 |
3.2042 |
3.2791 |
2.1608 |
2.1534 |
| C5 |
2.2355 |
2.2436 |
1.4424 |
1.3581 |
| 2.5924 |
3.0784 |
3.2987 |
2.2506 |
1.0657 |
3.4662 |
| C6 |
2.4210 |
3.5776 |
3.6975 |
1.4585 |
2.5924 |
|
1.2230 |
4.4693 |
4.7084 |
2.9976 |
1.0836 |
| O7 |
3.5627 |
4.5837 |
4.4167 |
2.3662 |
3.0784 |
1.2230 |
| 5.5483 |
5.3254 |
3.0572 |
2.0125 |
| H8 |
2.0757 |
1.0635 |
2.2251 |
3.2042 |
3.2987 |
4.4693 |
5.5483 |
| 2.7209 |
4.3167 |
4.6024 |
| H9 |
3.2595 |
2.1684 |
1.0654 |
3.2791 |
2.2506 |
4.7084 |
5.3254 |
2.7209 |
| 2.7334 |
5.3974 |
| H10 |
3.2635 |
3.2778 |
2.2562 |
2.1608 |
1.0657 |
2.9976 |
3.0572 |
4.3167 |
2.7334 |
| 4.0203 |
| H11 |
2.5529 |
3.8885 |
4.3411 |
2.1534 |
3.4662 |
1.0836 |
2.0125 |
4.6024 |
5.3974 |
4.0203 |
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Maximum atom distance is 5.5483Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
109.988 |
|
O1 |
C4 |
C5 |
109.257 |
|
O1 |
C4 |
C6 |
116.810 |
|
C2 |
O1 |
C4 |
107.567 |
|
C2 |
C3 |
C5 |
106.451 |
|
C3 |
C5 |
C4 |
106.736 |
|
C4 |
C6 |
O7 |
123.627 |
|
C5 |
C4 |
C6 |
133.933 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
116.857 |
|
C2 |
C3 |
H9 |
126.540 |
|
C3 |
C2 |
H8 |
133.155 |
|
C3 |
C5 |
H10 |
127.568 |
|
C4 |
C5 |
H10 |
125.696 |
|
C4 |
C6 |
H11 |
114.996 |
|
C5 |
C3 |
H9 |
127.008 |
|
O7 |
C6 |
H11 |
121.378 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.