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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
HF/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2365 |
-0.3402 |
0.0000 |
|
-0.6629 |
1.0978 |
0.0000 |
| C2 |
1.0076 |
-1.6900 |
0.0000 |
|
-1.9000 |
0.5114 |
0.0000 |
| C3 |
-0.3322 |
-1.9388 |
0.0000 |
|
-1.7759 |
-0.8457 |
0.0000 |
| C4 |
0.0000 |
0.2916 |
0.0000 |
|
0.2807 |
0.0791 |
0.0000 |
| C5 |
-0.9878 |
-0.6473 |
0.0000 |
|
-0.3550 |
-1.1263 |
0.0000 |
| C6 |
0.0099 |
1.7586 |
0.0000 |
|
1.6900 |
0.4866 |
0.0000 |
| O7 |
-1.0125 |
2.4405 |
0.0000 |
|
2.6237 |
-0.3124 |
0.0000 |
| H8 |
1.8678 |
-2.3202 |
0.0000 |
|
-2.7399 |
1.1684 |
0.0000 |
| H9 |
-0.8017 |
-2.8980 |
0.0000 |
|
-2.5718 |
-1.5578 |
0.0000 |
| H10 |
-2.0372 |
-0.4475 |
0.0000 |
|
0.1219 |
-2.0822 |
0.0000 |
| H11 |
0.9942 |
2.2177 |
0.0000 |
|
1.8648 |
1.5585 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3691 |
2.2397 |
1.3885 |
2.2453 |
2.4310 |
3.5764 |
2.0782 |
3.2705 |
3.2754 |
2.5693 |
| C2 |
1.3691 |
|
1.3627 |
2.2231 |
2.2514 |
3.5901 |
4.5981 |
1.0663 |
2.1755 |
3.2885 |
3.9077 |
| C3 |
2.2397 |
1.3627 |
| 2.2550 |
1.4484 |
3.7132 |
4.4318 |
2.2329 |
1.0679 |
2.2651 |
4.3630 |
| C4 |
1.3885 |
2.2231 |
2.2550 |
|
1.3628 |
1.4671 |
2.3755 |
3.2110 |
3.2888 |
2.1671 |
2.1675 |
| C5 |
2.2453 |
2.2514 |
1.4484 |
1.3628 |
| 2.6046 |
3.0879 |
3.3096 |
2.2584 |
1.0682 |
3.4837 |
| C6 |
2.4310 |
3.5901 |
3.7132 |
1.4671 |
2.6046 |
|
1.2289 |
4.4821 |
4.7268 |
3.0096 |
1.0861 |
| O7 |
3.5764 |
4.5981 |
4.4318 |
2.3755 |
3.0879 |
1.2289 |
| 5.5642 |
5.3427 |
3.0645 |
2.0190 |
| H8 |
2.0782 |
1.0663 |
2.2329 |
3.2110 |
3.3096 |
4.4821 |
5.5642 |
| 2.7313 |
4.3308 |
4.6212 |
| H9 |
3.2705 |
2.1755 |
1.0679 |
3.2888 |
2.2584 |
4.7268 |
5.3427 |
2.7313 |
| 2.7442 |
5.4217 |
| H10 |
3.2754 |
3.2885 |
2.2651 |
2.1671 |
1.0682 |
3.0096 |
3.0645 |
4.3308 |
2.7442 |
| 4.0364 |
| H11 |
2.5693 |
3.9077 |
4.3630 |
2.1675 |
3.4837 |
1.0861 |
2.0190 |
4.6212 |
5.4217 |
4.0364 |
|
Maximum atom distance is 5.5642Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
110.141 |
|
O1 |
C4 |
C5 |
109.387 |
|
O1 |
C4 |
C6 |
116.680 |
|
C2 |
O1 |
C4 |
107.444 |
|
C2 |
C3 |
C5 |
106.394 |
|
C3 |
C5 |
C4 |
106.635 |
|
C4 |
C6 |
O7 |
123.316 |
|
C5 |
C4 |
C6 |
133.933 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
116.603 |
|
C2 |
C3 |
H9 |
126.596 |
|
C3 |
C2 |
H8 |
133.257 |
|
C3 |
C5 |
H10 |
127.686 |
|
C4 |
C5 |
H10 |
125.679 |
|
C4 |
C6 |
H11 |
115.390 |
|
C5 |
C3 |
H9 |
127.010 |
|
O7 |
C6 |
H11 |
121.295 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.