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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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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
B2PLYP/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2441 |
-0.2945 |
0.0000 |
|
-0.6531 |
1.0991 |
0.0000 |
| C2 |
1.0481 |
-1.6335 |
0.0000 |
|
-1.8722 |
0.5116 |
0.0000 |
| C3 |
-0.2839 |
-1.9280 |
0.0000 |
|
-1.7548 |
-0.8474 |
0.0000 |
| C4 |
0.0000 |
0.2876 |
0.0000 |
|
0.2745 |
0.0860 |
0.0000 |
| C5 |
-0.9653 |
-0.6825 |
0.0000 |
|
-0.3626 |
-1.1252 |
0.0000 |
| C6 |
-0.0446 |
1.7408 |
0.0000 |
|
1.6745 |
0.4780 |
0.0000 |
| O7 |
-1.0771 |
2.3843 |
0.0000 |
|
2.5973 |
-0.3148 |
0.0000 |
| H8 |
1.9366 |
-2.2389 |
0.0000 |
|
-2.7156 |
1.1784 |
0.0000 |
| H9 |
-0.7172 |
-2.9129 |
0.0000 |
|
-2.5652 |
-1.5555 |
0.0000 |
| H10 |
-2.0265 |
-0.5040 |
0.0000 |
|
0.1251 |
-2.0845 |
0.0000 |
| H11 |
0.9450 |
2.2303 |
0.0000 |
|
1.8457 |
1.5687 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3533 |
2.2368 |
1.3736 |
2.2432 |
2.4090 |
3.5446 |
2.0641 |
3.2716 |
3.2773 |
2.5425 |
| C2 |
1.3533 |
|
1.3641 |
2.1885 |
2.2266 |
3.5469 |
4.5453 |
1.0752 |
2.1801 |
3.2755 |
3.8652 |
| C3 |
2.2368 |
1.3641 |
| 2.2337 |
1.4196 |
3.6766 |
4.3846 |
2.2421 |
1.0761 |
2.2504 |
4.3361 |
| C4 |
1.3736 |
2.1885 |
2.2337 |
|
1.3685 |
1.4539 |
2.3572 |
3.1834 |
3.2799 |
2.1756 |
2.1603 |
| C5 |
2.2432 |
2.2266 |
1.4196 |
1.3685 |
| 2.5924 |
3.0689 |
3.2929 |
2.2442 |
1.0761 |
3.4833 |
| C6 |
2.4090 |
3.5469 |
3.6766 |
1.4539 |
2.5924 |
|
1.2166 |
4.4457 |
4.7021 |
2.9945 |
1.1040 |
| O7 |
3.5446 |
4.5453 |
4.3846 |
2.3572 |
3.0689 |
1.2166 |
| 5.5188 |
5.3095 |
3.0404 |
2.0279 |
| H8 |
2.0641 |
1.0752 |
2.2421 |
3.1834 |
3.2929 |
4.4457 |
5.5188 |
| 2.7380 |
4.3262 |
4.5780 |
| H9 |
3.2716 |
2.1801 |
1.0761 |
3.2799 |
2.2442 |
4.7021 |
5.3095 |
2.7380 |
| 2.7418 |
5.4052 |
| H10 |
3.2773 |
3.2755 |
2.2504 |
2.1756 |
1.0761 |
2.9945 |
3.0404 |
4.3262 |
2.7418 |
| 4.0381 |
| H11 |
2.5425 |
3.8652 |
4.3361 |
2.1603 |
3.4833 |
1.1040 |
2.0279 |
4.5780 |
5.4052 |
4.0381 |
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Maximum atom distance is 5.5188Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
110.793 |
|
O1 |
C4 |
C5 |
109.781 |
|
O1 |
C4 |
C6 |
116.833 |
|
C2 |
O1 |
C4 |
106.745 |
|
C2 |
C3 |
C5 |
106.218 |
|
C3 |
C5 |
C4 |
106.462 |
|
C4 |
C6 |
O7 |
123.692 |
|
C5 |
C4 |
C6 |
133.386 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
115.942 |
|
C2 |
C3 |
H9 |
126.209 |
|
C3 |
C2 |
H8 |
133.265 |
|
C3 |
C5 |
H10 |
128.232 |
|
C4 |
C5 |
H10 |
125.306 |
|
C4 |
C6 |
H11 |
114.559 |
|
C5 |
C3 |
H9 |
127.572 |
|
O7 |
C6 |
H11 |
121.748 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.