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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/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2278 |
-0.3096 |
0.0000 |
|
-0.6497 |
1.0868 |
0.0000 |
| C2 |
1.0299 |
-1.6365 |
0.0000 |
|
-1.8636 |
0.5157 |
0.0000 |
| C3 |
-0.2897 |
-1.9344 |
0.0000 |
|
-1.7694 |
-0.8338 |
0.0000 |
| C4 |
0.0000 |
0.2755 |
0.0000 |
|
0.2639 |
0.0793 |
0.0000 |
| C5 |
-0.9714 |
-0.6658 |
0.0000 |
|
-0.3583 |
-1.1218 |
0.0000 |
| C6 |
-0.0323 |
1.7531 |
0.0000 |
|
1.6883 |
0.4733 |
0.0000 |
| O7 |
-1.0441 |
2.3917 |
0.0000 |
|
2.5909 |
-0.3121 |
0.0000 |
| H8 |
1.9103 |
-2.2468 |
0.0000 |
|
-2.7013 |
1.1834 |
0.0000 |
| H9 |
-0.7249 |
-2.9140 |
0.0000 |
|
-2.5824 |
-1.5324 |
0.0000 |
| H10 |
-2.0264 |
-0.4779 |
0.0000 |
|
0.1251 |
-2.0782 |
0.0000 |
| H11 |
0.9522 |
2.2313 |
0.0000 |
|
1.8632 |
1.5537 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3415 |
2.2232 |
1.3601 |
2.2278 |
2.4171 |
3.5297 |
2.0539 |
3.2551 |
3.2585 |
2.5559 |
| C2 |
1.3415 |
|
1.3528 |
2.1718 |
2.2242 |
3.5521 |
4.5307 |
1.0713 |
2.1705 |
3.2685 |
3.8686 |
| C3 |
2.2232 |
1.3528 |
| 2.2289 |
1.4402 |
3.6965 |
4.3914 |
2.2220 |
1.0719 |
2.2667 |
4.3469 |
| C4 |
1.3601 |
2.1718 |
2.2289 |
|
1.3527 |
1.4779 |
2.3597 |
3.1641 |
3.2709 |
2.1619 |
2.1752 |
| C5 |
2.2278 |
2.2242 |
1.4402 |
1.3527 |
| 2.5948 |
3.0583 |
3.2869 |
2.2616 |
1.0716 |
3.4775 |
| C6 |
2.4171 |
3.5521 |
3.6965 |
1.4779 |
2.5948 |
|
1.1965 |
4.4466 |
4.7182 |
2.9923 |
1.0945 |
| O7 |
3.5297 |
4.5307 |
4.3914 |
2.3597 |
3.0583 |
1.1965 |
| 5.4994 |
5.3152 |
3.0330 |
2.0027 |
| H8 |
2.0539 |
1.0713 |
2.2220 |
3.1641 |
3.2869 |
4.4466 |
5.4994 |
| 2.7184 |
4.3158 |
4.5794 |
| H9 |
3.2551 |
2.1705 |
1.0719 |
3.2709 |
2.2616 |
4.7182 |
5.3152 |
2.7184 |
| 2.7620 |
5.4117 |
| H10 |
3.2585 |
3.2685 |
2.2667 |
2.1619 |
1.0716 |
2.9923 |
3.0330 |
4.3158 |
2.7620 |
| 4.0264 |
| H11 |
2.5559 |
3.8686 |
4.3469 |
2.1752 |
3.4775 |
1.0945 |
2.0027 |
4.5794 |
5.4117 |
4.0264 |
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Maximum atom distance is 5.4994Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
111.208 |
|
O1 |
C4 |
C5 |
110.415 |
|
O1 |
C4 |
C6 |
116.734 |
|
C2 |
O1 |
C4 |
107.000 |
|
C2 |
C3 |
C5 |
105.527 |
|
C3 |
C5 |
C4 |
105.851 |
|
C4 |
C6 |
O7 |
123.506 |
|
C5 |
C4 |
C6 |
132.851 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
116.245 |
|
C2 |
C3 |
H9 |
126.681 |
|
C3 |
C2 |
H8 |
132.548 |
|
C3 |
C5 |
H10 |
128.350 |
|
C4 |
C5 |
H10 |
125.799 |
|
C4 |
C6 |
H11 |
114.659 |
|
C5 |
C3 |
H9 |
127.792 |
|
O7 |
C6 |
H11 |
121.835 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.