|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
PBEPBEultrafine/daug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2549 |
-0.2953 |
0.0000 |
|
0.0848 |
1.2864 |
0.0000 |
| C2 |
1.0583 |
-1.6406 |
0.0000 |
|
-1.2592 |
1.4920 |
0.0000 |
| C3 |
-0.2899 |
-1.9421 |
0.0000 |
|
-1.9419 |
0.2909 |
0.0000 |
| C4 |
0.0000 |
0.2933 |
0.0000 |
|
0.2805 |
-0.0858 |
0.0000 |
| C5 |
-0.9749 |
-0.6928 |
0.0000 |
|
-0.9477 |
-0.7296 |
0.0000 |
| C6 |
-0.0428 |
1.7497 |
0.0000 |
|
1.6606 |
-0.5528 |
0.0000 |
| O7 |
-1.0865 |
2.4023 |
0.0000 |
|
1.9794 |
-1.7418 |
0.0000 |
| H8 |
1.9613 |
-2.2533 |
0.0000 |
|
-1.5809 |
2.5347 |
0.0000 |
| H9 |
-0.7266 |
-2.9430 |
0.0000 |
|
-3.0268 |
0.1662 |
0.0000 |
| H10 |
-2.0515 |
-0.5113 |
0.0000 |
|
-1.0890 |
-1.8122 |
0.0000 |
| H11 |
0.9654 |
2.2452 |
0.0000 |
|
2.4294 |
0.2663 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3596 |
2.2580 |
1.3861 |
2.2650 |
2.4220 |
3.5720 |
2.0815 |
3.3071 |
3.3135 |
2.5569 |
| C2 |
1.3596 |
|
1.3815 |
2.2045 |
2.2433 |
3.5646 |
4.5766 |
1.0912 |
2.2096 |
3.3085 |
3.8869 |
| C3 |
2.2580 |
1.3815 |
| 2.2541 |
1.4248 |
3.7000 |
4.4168 |
2.2726 |
1.0921 |
2.2695 |
4.3714 |
| C4 |
1.3861 |
2.2045 |
2.2541 |
|
1.3867 |
1.4570 |
2.3724 |
3.2143 |
3.3169 |
2.2036 |
2.1776 |
| C5 |
2.2650 |
2.2433 |
1.4248 |
1.3867 |
| 2.6143 |
3.0971 |
3.3252 |
2.2640 |
1.0918 |
3.5209 |
| C6 |
2.4220 |
3.5646 |
3.7000 |
1.4570 |
2.6143 |
|
1.2310 |
4.4766 |
4.7423 |
3.0244 |
1.1234 |
| O7 |
3.5720 |
4.5766 |
4.4168 |
2.3724 |
3.0971 |
1.2310 |
| 5.5645 |
5.3575 |
3.0692 |
2.0579 |
| H8 |
2.0815 |
1.0912 |
2.2726 |
3.2143 |
3.3252 |
4.4766 |
5.5645 |
| 2.7750 |
4.3746 |
4.6074 |
| H9 |
3.3071 |
2.2096 |
1.0921 |
3.3169 |
2.2640 |
4.7423 |
5.3575 |
2.7750 |
| 2.7693 |
5.4572 |
| H10 |
3.3135 |
3.3085 |
2.2695 |
2.2036 |
1.0918 |
3.0244 |
3.0692 |
4.3746 |
2.7693 |
| 4.0865 |
| H11 |
2.5569 |
3.8869 |
4.3714 |
2.1776 |
3.5209 |
1.1234 |
2.0579 |
4.6074 |
5.4572 |
4.0865 |
|
Maximum atom distance is 5.5645Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
110.920 |
|
O1 |
C4 |
C5 |
109.547 |
|
O1 |
C4 |
C6 |
116.812 |
|
C2 |
O1 |
C4 |
106.814 |
|
C2 |
C3 |
C5 |
106.132 |
|
C3 |
C5 |
C4 |
106.587 |
|
C4 |
C6 |
O7 |
123.703 |
|
C5 |
C4 |
C6 |
133.641 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
115.845 |
|
C2 |
C3 |
H9 |
126.177 |
|
C3 |
C2 |
H8 |
133.235 |
|
C3 |
C5 |
H10 |
128.307 |
|
C4 |
C5 |
H10 |
125.106 |
|
C4 |
C6 |
H11 |
114.491 |
|
C5 |
C3 |
H9 |
127.691 |
|
O7 |
C6 |
H11 |
121.807 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.