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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
TPSSh/aug-cc-pVQZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2380 |
-0.3099 |
0.0000 |
|
0.0601 |
1.2748 |
0.0000 |
| C2 |
1.0282 |
-1.6424 |
0.0000 |
|
-1.2764 |
1.4579 |
0.0000 |
| C3 |
-0.3073 |
-1.9247 |
0.0000 |
|
-1.9316 |
0.2605 |
0.0000 |
| C4 |
0.0000 |
0.2887 |
0.0000 |
|
0.2764 |
-0.0832 |
0.0000 |
| C5 |
-0.9741 |
-0.6745 |
0.0000 |
|
-0.9266 |
-0.7384 |
0.0000 |
| C6 |
-0.0229 |
1.7396 |
0.0000 |
|
1.6592 |
-0.5233 |
0.0000 |
| O7 |
-1.0439 |
2.3994 |
0.0000 |
|
1.9967 |
-1.6911 |
0.0000 |
| H8 |
1.9119 |
-2.2568 |
0.0000 |
|
-1.6100 |
2.4812 |
0.0000 |
| H9 |
-0.7505 |
-2.9065 |
0.0000 |
|
-2.9994 |
0.1190 |
0.0000 |
| H10 |
-2.0344 |
-0.4864 |
0.0000 |
|
-1.0521 |
-1.8079 |
0.0000 |
| H11 |
0.9768 |
2.2138 |
0.0000 |
|
2.4014 |
0.2973 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3490 |
2.2351 |
1.3751 |
2.2419 |
2.4063 |
3.5422 |
2.0603 |
3.2705 |
3.2771 |
2.5371 |
| C2 |
1.3490 |
|
1.3650 |
2.1877 |
2.2240 |
3.5416 |
4.5420 |
1.0763 |
2.1821 |
3.2735 |
3.8566 |
| C3 |
2.2351 |
1.3650 |
| 2.2346 |
1.4170 |
3.6753 |
4.3864 |
2.2439 |
1.0771 |
2.2476 |
4.3332 |
| C4 |
1.3751 |
2.1877 |
2.2346 |
|
1.3698 |
1.4511 |
2.3548 |
3.1835 |
3.2821 |
2.1770 |
2.1588 |
| C5 |
2.2419 |
2.2240 |
1.4170 |
1.3698 |
| 2.5947 |
3.0746 |
3.2913 |
2.2432 |
1.0769 |
3.4854 |
| C6 |
2.4063 |
3.5416 |
3.6753 |
1.4511 |
2.5947 |
|
1.2156 |
4.4401 |
4.7027 |
3.0001 |
1.1065 |
| O7 |
3.5422 |
4.5420 |
4.3864 |
2.3548 |
3.0746 |
1.2156 |
| 5.5152 |
5.3139 |
3.0510 |
2.0292 |
| H8 |
2.0603 |
1.0763 |
2.2439 |
3.1835 |
3.2913 |
4.4401 |
5.5152 |
| 2.7405 |
4.3253 |
4.5674 |
| H9 |
3.2705 |
2.1821 |
1.0771 |
3.2821 |
2.2432 |
4.7027 |
5.3139 |
2.7405 |
| 2.7396 |
5.4038 |
| H10 |
3.2771 |
3.2735 |
2.2476 |
2.1770 |
1.0769 |
3.0001 |
3.0510 |
4.3253 |
2.7396 |
| 4.0446 |
| H11 |
2.5371 |
3.8566 |
4.3332 |
2.1588 |
3.4854 |
1.1065 |
2.0292 |
4.5674 |
5.4038 |
4.0446 |
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Maximum atom distance is 5.5152Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
110.883 |
|
O1 |
C4 |
C5 |
109.523 |
|
O1 |
C4 |
C6 |
116.707 |
|
C2 |
O1 |
C4 |
106.855 |
|
C2 |
C3 |
C5 |
106.136 |
|
C3 |
C5 |
C4 |
106.604 |
|
C4 |
C6 |
O7 |
123.778 |
|
C5 |
C4 |
C6 |
133.770 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
115.861 |
|
C2 |
C3 |
H9 |
126.234 |
|
C3 |
C2 |
H8 |
133.256 |
|
C3 |
C5 |
H10 |
128.131 |
|
C4 |
C5 |
H10 |
125.265 |
|
C4 |
C6 |
H11 |
114.470 |
|
C5 |
C3 |
H9 |
127.630 |
|
O7 |
C6 |
H11 |
121.752 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.