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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/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2606 |
-0.2666 |
0.0000 |
|
0.1339 |
1.2815 |
0.0000 |
| C2 |
1.0913 |
-1.6282 |
0.0000 |
|
-1.2138 |
1.5391 |
0.0000 |
| C3 |
-0.2202 |
-1.9289 |
0.0000 |
|
-1.9032 |
0.3835 |
0.0000 |
| C4 |
0.0000 |
0.2955 |
0.0000 |
|
0.2811 |
-0.0908 |
0.0000 |
| C5 |
-0.9285 |
-0.6757 |
0.0000 |
|
-0.9284 |
-0.6758 |
0.0000 |
| C6 |
-0.1072 |
1.7412 |
0.0000 |
|
1.6239 |
-0.6374 |
0.0000 |
| O7 |
-1.1616 |
2.3390 |
0.0000 |
|
1.8686 |
-1.8244 |
0.0000 |
| H8 |
1.9759 |
-2.2159 |
0.0000 |
|
-1.5010 |
2.5615 |
0.0000 |
| H9 |
-0.6481 |
-2.9033 |
0.0000 |
|
-2.9619 |
0.2760 |
0.0000 |
| H10 |
-1.9827 |
-0.5272 |
0.0000 |
|
-1.1112 |
-1.7246 |
0.0000 |
| H11 |
0.8509 |
2.2440 |
0.0000 |
|
2.3969 |
0.1197 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3721 |
2.2262 |
1.3802 |
2.2270 |
2.4294 |
3.5575 |
2.0764 |
3.2550 |
3.2537 |
2.5438 |
| C2 |
1.3721 |
|
1.3455 |
2.2117 |
2.2332 |
3.5762 |
4.5623 |
1.0620 |
2.1567 |
3.2652 |
3.8797 |
| C3 |
2.2262 |
1.3455 |
| 2.2353 |
1.4396 |
3.6718 |
4.3705 |
2.2148 |
1.0642 |
2.2520 |
4.3082 |
| C4 |
1.3802 |
2.2117 |
2.2353 |
|
1.3436 |
1.4497 |
2.3506 |
3.1955 |
3.2638 |
2.1466 |
2.1262 |
| C5 |
2.2270 |
2.2332 |
1.4396 |
1.3436 |
| 2.5526 |
3.0237 |
3.2876 |
2.2452 |
1.0646 |
3.4192 |
| C6 |
2.4294 |
3.5762 |
3.6718 |
1.4497 |
2.5526 |
|
1.2120 |
4.4719 |
4.6759 |
2.9433 |
1.0820 |
| O7 |
3.5575 |
4.5623 |
4.3705 |
2.3506 |
3.0237 |
1.2120 |
| 5.5309 |
5.2674 |
2.9815 |
2.0147 |
| H8 |
2.0764 |
1.0620 |
2.2148 |
3.1955 |
3.2876 |
4.4719 |
5.5309 |
| 2.7126 |
4.3038 |
4.5996 |
| H9 |
3.2550 |
2.1567 |
1.0642 |
3.2638 |
2.2452 |
4.6759 |
5.2674 |
2.7126 |
| 2.7253 |
5.3611 |
| H10 |
3.2537 |
3.2652 |
2.2520 |
2.1466 |
1.0646 |
2.9433 |
2.9815 |
4.3038 |
2.7253 |
| 3.9634 |
| H11 |
2.5438 |
3.8797 |
4.3082 |
2.1262 |
3.4192 |
1.0820 |
2.0147 |
4.5996 |
5.3611 |
3.9634 |
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Maximum atom distance is 5.5309Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
109.999 |
|
O1 |
C4 |
C5 |
109.685 |
|
O1 |
C4 |
C6 |
118.272 |
|
C2 |
O1 |
C4 |
106.945 |
|
C2 |
C3 |
C5 |
106.561 |
|
C3 |
C5 |
C4 |
106.809 |
|
C4 |
C6 |
O7 |
123.795 |
|
C5 |
C4 |
C6 |
132.043 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
116.510 |
|
C2 |
C3 |
H9 |
126.620 |
|
C3 |
C2 |
H8 |
133.490 |
|
C3 |
C5 |
H10 |
127.492 |
|
C4 |
C5 |
H10 |
125.699 |
|
C4 |
C6 |
H11 |
113.451 |
|
C5 |
C3 |
H9 |
126.818 |
|
O7 |
C6 |
H11 |
122.754 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.