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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
PBEPBE/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.3160 |
-0.2118 |
0.0000 |
|
-0.6951 |
1.1374 |
0.0000 |
| C2 |
1.1728 |
-1.6055 |
0.0000 |
|
-1.9304 |
0.4763 |
0.0000 |
| C3 |
-0.1644 |
-1.9533 |
0.0000 |
|
-1.7450 |
-0.8929 |
0.0000 |
| C4 |
0.0000 |
0.3098 |
0.0000 |
|
0.2867 |
0.1175 |
0.0000 |
| C5 |
-0.9131 |
-0.7299 |
0.0000 |
|
-0.3291 |
-1.1217 |
0.0000 |
| C6 |
-0.1805 |
1.7487 |
0.0000 |
|
1.6865 |
0.4962 |
0.0000 |
| O7 |
-1.2941 |
2.3159 |
0.0000 |
|
2.6337 |
-0.3191 |
0.0000 |
| H8 |
2.0958 |
-2.1734 |
0.0000 |
|
-2.8059 |
1.1150 |
0.0000 |
| H9 |
-0.5627 |
-2.9626 |
0.0000 |
|
-2.5279 |
-1.6443 |
0.0000 |
| H10 |
-1.9914 |
-0.6091 |
0.0000 |
|
0.1917 |
-2.0737 |
0.0000 |
| H11 |
0.7939 |
2.2942 |
0.0000 |
|
1.8217 |
1.6047 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.4011 |
2.2857 |
1.4156 |
2.2886 |
2.4664 |
3.6335 |
2.1109 |
3.3312 |
3.3312 |
2.5598 |
| C2 |
1.4011 |
|
1.3817 |
2.2459 |
2.2623 |
3.6169 |
4.6329 |
1.0837 |
2.2032 |
3.3174 |
3.9181 |
| C3 |
2.2857 |
1.3817 |
| 2.2691 |
1.4343 |
3.7020 |
4.4162 |
2.2709 |
1.0851 |
2.2682 |
4.3543 |
| C4 |
1.4156 |
2.2459 |
2.2691 |
|
1.3838 |
1.4502 |
2.3873 |
3.2494 |
3.3205 |
2.1932 |
2.1373 |
| C5 |
2.2886 |
2.2623 |
1.4343 |
1.3838 |
| 2.5847 |
3.0696 |
3.3372 |
2.2600 |
1.0850 |
3.4727 |
| C6 |
2.4664 |
3.6169 |
3.7020 |
1.4502 |
2.5847 |
|
1.2498 |
4.5348 |
4.7268 |
2.9730 |
1.1167 |
| O7 |
3.6335 |
4.6329 |
4.4162 |
2.3873 |
3.0696 |
1.2498 |
| 5.6254 |
5.3290 |
3.0070 |
2.0882 |
| H8 |
2.1109 |
1.0837 |
2.2709 |
3.2494 |
3.3372 |
4.5348 |
5.6254 |
| 2.7733 |
4.3763 |
4.6534 |
| H9 |
3.3312 |
2.2032 |
1.0851 |
3.3205 |
2.2600 |
4.7268 |
5.3290 |
2.7733 |
| 2.7532 |
5.4291 |
| H10 |
3.3312 |
3.3174 |
2.2682 |
2.1932 |
1.0850 |
2.9730 |
3.0070 |
4.3763 |
2.7532 |
| 4.0234 |
| H11 |
2.5598 |
3.9181 |
4.3543 |
2.1373 |
3.4727 |
1.1167 |
2.0882 |
4.6534 |
5.4291 |
4.0234 |
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Maximum atom distance is 5.6254Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
110.445 |
|
O1 |
C4 |
C5 |
109.669 |
|
O1 |
C4 |
C6 |
118.769 |
|
C2 |
O1 |
C4 |
105.754 |
|
C2 |
C3 |
C5 |
106.890 |
|
C3 |
C5 |
C4 |
107.241 |
|
C4 |
C6 |
O7 |
124.139 |
|
C5 |
C4 |
C6 |
131.561 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
115.732 |
|
C2 |
C3 |
H9 |
126.117 |
|
C3 |
C2 |
H8 |
133.822 |
|
C3 |
C5 |
H10 |
127.862 |
|
C4 |
C5 |
H10 |
124.897 |
|
C4 |
C6 |
H11 |
112.093 |
|
C5 |
C3 |
H9 |
126.993 |
|
O7 |
C6 |
H11 |
123.768 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.