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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
BLYP/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2697 |
-0.2799 |
0.0000 |
|
-0.6668 |
1.1162 |
0.0000 |
| C2 |
1.0821 |
-1.6352 |
0.0000 |
|
-1.8934 |
0.5099 |
0.0000 |
| C3 |
-0.2629 |
-1.9473 |
0.0000 |
|
-1.7645 |
-0.8648 |
0.0000 |
| C4 |
0.0000 |
0.2970 |
0.0000 |
|
0.2818 |
0.0939 |
0.0000 |
| C5 |
-0.9617 |
-0.7018 |
0.0000 |
|
-0.3619 |
-1.1342 |
0.0000 |
| C6 |
-0.0716 |
1.7557 |
0.0000 |
|
1.6883 |
0.4869 |
0.0000 |
| O7 |
-1.1326 |
2.3855 |
0.0000 |
|
2.6212 |
-0.3207 |
0.0000 |
| H8 |
1.9872 |
-2.2357 |
0.0000 |
|
-2.7491 |
1.1788 |
0.0000 |
| H9 |
-0.6908 |
-2.9467 |
0.0000 |
|
-2.5774 |
-1.5866 |
0.0000 |
| H10 |
-2.0354 |
-0.5352 |
0.0000 |
|
0.1355 |
-2.1003 |
0.0000 |
| H11 |
0.9266 |
2.2629 |
0.0000 |
|
1.8541 |
1.5943 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3683 |
2.2648 |
1.3947 |
2.2710 |
2.4378 |
3.5883 |
2.0833 |
3.3099 |
3.3150 |
2.5659 |
| C2 |
1.3683 |
|
1.3807 |
2.2146 |
2.2469 |
3.5818 |
4.5903 |
1.0861 |
2.2053 |
3.3060 |
3.9012 |
| C3 |
2.2648 |
1.3807 |
| 2.2597 |
1.4282 |
3.7080 |
4.4192 |
2.2685 |
1.0871 |
2.2663 |
4.3751 |
| C4 |
1.3947 |
2.2146 |
2.2597 |
|
1.3866 |
1.4604 |
2.3758 |
3.2193 |
3.3165 |
2.1990 |
2.1733 |
| C5 |
2.2710 |
2.2469 |
1.4282 |
1.3866 |
| 2.6138 |
3.0920 |
3.3240 |
2.2612 |
1.0866 |
3.5150 |
| C6 |
2.4378 |
3.5818 |
3.7080 |
1.4604 |
2.6138 |
|
1.2339 |
4.4911 |
4.7430 |
3.0174 |
1.1197 |
| O7 |
3.5883 |
4.5903 |
4.4192 |
2.3758 |
3.0920 |
1.2339 |
| 5.5757 |
5.3504 |
3.0570 |
2.0629 |
| H8 |
2.0833 |
1.0861 |
2.2685 |
3.2193 |
3.3240 |
4.4911 |
5.5757 |
| 2.7707 |
4.3673 |
4.6220 |
| H9 |
3.3099 |
2.2053 |
1.0871 |
3.3165 |
2.2612 |
4.7430 |
5.3504 |
2.7707 |
| 2.7611 |
5.4549 |
| H10 |
3.3150 |
3.3060 |
2.2663 |
2.1990 |
1.0866 |
3.0174 |
3.0570 |
4.3673 |
2.7611 |
| 4.0747 |
| H11 |
2.5659 |
3.9012 |
4.3751 |
2.1733 |
3.5150 |
1.1197 |
2.0629 |
4.6220 |
5.4549 |
4.0747 |
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Maximum atom distance is 5.5757Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
110.946 |
|
O1 |
C4 |
C5 |
109.481 |
|
O1 |
C4 |
C6 |
117.245 |
|
C2 |
O1 |
C4 |
106.553 |
|
C2 |
C3 |
C5 |
106.232 |
|
C3 |
C5 |
C4 |
106.788 |
|
C4 |
C6 |
O7 |
123.501 |
|
C5 |
C4 |
C6 |
133.274 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
115.683 |
|
C2 |
C3 |
H9 |
126.244 |
|
C3 |
C2 |
H8 |
133.371 |
|
C3 |
C5 |
H10 |
128.119 |
|
C4 |
C5 |
H10 |
125.093 |
|
C4 |
C6 |
H11 |
114.126 |
|
C5 |
C3 |
H9 |
127.524 |
|
O7 |
C6 |
H11 |
122.373 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.