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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/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2296 |
-0.2838 |
0.0000 |
|
-0.6506 |
1.0812 |
0.0000 |
| C2 |
1.0566 |
-1.6063 |
0.0000 |
|
-1.8545 |
0.5073 |
0.0000 |
| C3 |
-0.2503 |
-1.9245 |
0.0000 |
|
-1.7524 |
-0.8340 |
0.0000 |
| C4 |
0.0000 |
0.2781 |
0.0000 |
|
0.2644 |
0.0861 |
0.0000 |
| C5 |
-0.9493 |
-0.6763 |
0.0000 |
|
-0.3491 |
-1.1120 |
0.0000 |
| C6 |
-0.0678 |
1.7409 |
0.0000 |
|
1.6763 |
0.4747 |
0.0000 |
| O7 |
-1.0931 |
2.3468 |
0.0000 |
|
2.5700 |
-0.3127 |
0.0000 |
| H8 |
1.9444 |
-2.2015 |
0.0000 |
|
-2.6954 |
1.1671 |
0.0000 |
| H9 |
-0.6684 |
-2.9093 |
0.0000 |
|
-2.5594 |
-1.5364 |
0.0000 |
| H10 |
-2.0058 |
-0.5081 |
0.0000 |
|
0.1380 |
-2.0645 |
0.0000 |
| H11 |
0.9028 |
2.2435 |
0.0000 |
|
1.8536 |
1.5531 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3337 |
2.2095 |
1.3519 |
2.2139 |
2.4047 |
3.5093 |
2.0466 |
3.2397 |
3.2431 |
2.5483 |
| C2 |
1.3337 |
|
1.3451 |
2.1604 |
2.2110 |
3.5310 |
4.4998 |
1.0689 |
2.1618 |
3.2533 |
3.8528 |
| C3 |
2.2095 |
1.3451 |
| 2.2168 |
1.4306 |
3.6700 |
4.3537 |
2.2121 |
1.0699 |
2.2556 |
4.3245 |
| C4 |
1.3519 |
2.1604 |
2.2168 |
|
1.3461 |
1.4644 |
2.3398 |
3.1511 |
3.2567 |
2.1543 |
2.1628 |
| C5 |
2.2139 |
2.2110 |
1.4306 |
1.3461 |
| 2.5729 |
3.0265 |
3.2710 |
2.2507 |
1.0698 |
3.4576 |
| C6 |
2.4047 |
3.5310 |
3.6700 |
1.4644 |
2.5729 |
|
1.1910 |
4.4262 |
4.6889 |
2.9688 |
1.0929 |
| O7 |
3.5093 |
4.4998 |
4.3537 |
2.3398 |
3.0265 |
1.1910 |
| 5.4694 |
5.2733 |
2.9972 |
1.9986 |
| H8 |
2.0466 |
1.0689 |
2.2121 |
3.1511 |
3.2710 |
4.4262 |
5.4694 |
| 2.7070 |
4.2978 |
4.5654 |
| H9 |
3.2397 |
2.1618 |
1.0699 |
3.2567 |
2.2507 |
4.6889 |
5.2733 |
2.7070 |
| 2.7485 |
5.3870 |
| H10 |
3.2431 |
3.2533 |
2.2556 |
2.1543 |
1.0698 |
2.9688 |
2.9972 |
4.2978 |
2.7485 |
| 4.0038 |
| H11 |
2.5483 |
3.8528 |
4.3245 |
2.1628 |
3.4576 |
1.0929 |
1.9986 |
4.5654 |
5.3870 |
4.0038 |
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Maximum atom distance is 5.4694Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
111.137 |
|
O1 |
C4 |
C5 |
110.287 |
|
O1 |
C4 |
C6 |
117.212 |
|
C2 |
O1 |
C4 |
107.109 |
|
C2 |
C3 |
C5 |
105.560 |
|
C3 |
C5 |
C4 |
105.907 |
|
C4 |
C6 |
O7 |
123.230 |
|
C5 |
C4 |
C6 |
132.501 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
116.390 |
|
C2 |
C3 |
H9 |
126.689 |
|
C3 |
C2 |
H8 |
132.473 |
|
C3 |
C5 |
H10 |
128.290 |
|
C4 |
C5 |
H10 |
125.803 |
|
C4 |
C6 |
H11 |
114.724 |
|
C5 |
C3 |
H9 |
127.751 |
|
O7 |
C6 |
H11 |
122.046 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.