|
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
TPSSh/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2486 |
-0.2829 |
0.0000 |
|
0.0825 |
1.2776 |
0.0000 |
| C2 |
1.0642 |
-1.6197 |
0.0000 |
|
-1.2518 |
1.4796 |
0.0000 |
| C3 |
-0.2680 |
-1.9325 |
0.0000 |
|
-1.9292 |
0.2906 |
0.0000 |
| C4 |
0.0000 |
0.2894 |
0.0000 |
|
0.2776 |
-0.0820 |
0.0000 |
| C5 |
-0.9596 |
-0.6927 |
0.0000 |
|
-0.9362 |
-0.7240 |
0.0000 |
| C6 |
-0.0617 |
1.7411 |
0.0000 |
|
1.6523 |
-0.5525 |
0.0000 |
| O7 |
-1.1024 |
2.3716 |
0.0000 |
|
1.9620 |
-1.7293 |
0.0000 |
| H8 |
1.9648 |
-2.2133 |
0.0000 |
|
-1.5658 |
2.5114 |
0.0000 |
| H9 |
-0.6915 |
-2.9251 |
0.0000 |
|
-3.0011 |
0.1657 |
0.0000 |
| H10 |
-2.0249 |
-0.5221 |
0.0000 |
|
-1.0745 |
-1.7940 |
0.0000 |
| H11 |
0.9320 |
2.2368 |
0.0000 |
|
2.4092 |
0.2600 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3495 |
2.2408 |
1.3735 |
2.2459 |
2.4111 |
3.5459 |
2.0590 |
3.2780 |
3.2823 |
2.5395 |
| C2 |
1.3495 |
|
1.3684 |
2.1857 |
2.2260 |
3.5444 |
4.5415 |
1.0786 |
2.1878 |
3.2784 |
3.8588 |
| C3 |
2.2408 |
1.3684 |
| 2.2380 |
1.4197 |
3.6794 |
4.3842 |
2.2504 |
1.0792 |
2.2530 |
4.3386 |
| C4 |
1.3735 |
2.1857 |
2.2380 |
|
1.3731 |
1.4530 |
2.3560 |
3.1818 |
3.2880 |
2.1815 |
2.1589 |
| C5 |
2.2459 |
2.2260 |
1.4197 |
1.3731 |
| 2.5942 |
3.0676 |
3.2961 |
2.2484 |
1.0789 |
3.4872 |
| C6 |
2.4111 |
3.5444 |
3.6794 |
1.4530 |
2.5942 |
|
1.2168 |
4.4434 |
4.7085 |
2.9961 |
1.1104 |
| O7 |
3.5459 |
4.5415 |
4.3842 |
2.3560 |
3.0676 |
1.2168 |
| 5.5162 |
5.3126 |
3.0372 |
2.0389 |
| H8 |
2.0590 |
1.0786 |
2.2504 |
3.1818 |
3.2961 |
4.4434 |
5.5162 |
| 2.7500 |
4.3334 |
4.5684 |
| H9 |
3.2780 |
2.1878 |
1.0792 |
3.2880 |
2.2484 |
4.7085 |
5.3126 |
2.7500 |
| 2.7481 |
5.4112 |
| H10 |
3.2823 |
3.2784 |
2.2530 |
2.1815 |
1.0789 |
2.9961 |
3.0372 |
4.3334 |
2.7481 |
| 4.0442 |
| H11 |
2.5395 |
3.8588 |
4.3386 |
2.1589 |
3.4872 |
1.1104 |
2.0389 |
4.5684 |
5.4112 |
4.0442 |
|
Maximum atom distance is 5.5162Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
111.066 |
|
O1 |
C4 |
C5 |
109.712 |
|
O1 |
C4 |
C6 |
117.056 |
|
C2 |
O1 |
C4 |
106.770 |
|
C2 |
C3 |
C5 |
105.943 |
|
C3 |
C5 |
C4 |
106.509 |
|
C4 |
C6 |
O7 |
123.639 |
|
C5 |
C4 |
C6 |
133.232 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
115.534 |
|
C2 |
C3 |
H9 |
126.320 |
|
C3 |
C2 |
H8 |
133.400 |
|
C3 |
C5 |
H10 |
128.252 |
|
C4 |
C5 |
H10 |
125.239 |
|
C4 |
C6 |
H11 |
114.082 |
|
C5 |
C3 |
H9 |
127.737 |
|
O7 |
C6 |
H11 |
122.279 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.