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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
B2PLYP=FULL/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2383 |
-0.3002 |
0.0000 |
|
0.0811 |
1.2716 |
0.0000 |
| C2 |
1.0381 |
-1.6350 |
0.0000 |
|
-1.2529 |
1.4768 |
0.0000 |
| C3 |
-0.2942 |
-1.9238 |
0.0000 |
|
-1.9244 |
0.2904 |
0.0000 |
| C4 |
0.0000 |
0.2869 |
0.0000 |
|
0.2740 |
-0.0852 |
0.0000 |
| C5 |
-0.9681 |
-0.6780 |
0.0000 |
|
-0.9350 |
-0.7231 |
0.0000 |
| C6 |
-0.0342 |
1.7368 |
0.0000 |
|
1.6483 |
-0.5485 |
0.0000 |
| O7 |
-1.0599 |
2.3885 |
0.0000 |
|
1.9659 |
-1.7215 |
0.0000 |
| H8 |
1.9218 |
-2.2445 |
0.0000 |
|
-1.5724 |
2.5017 |
0.0000 |
| H9 |
-0.7295 |
-2.9058 |
0.0000 |
|
-2.9913 |
0.1664 |
0.0000 |
| H10 |
-2.0264 |
-0.4941 |
0.0000 |
|
-1.0736 |
-1.7882 |
0.0000 |
| H11 |
0.9579 |
2.2169 |
0.0000 |
|
2.4014 |
0.2563 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3497 |
2.2327 |
1.3705 |
2.2386 |
2.4018 |
3.5371 |
2.0609 |
3.2652 |
3.2705 |
2.5327 |
| C2 |
1.3497 |
|
1.3632 |
2.1844 |
2.2228 |
3.5382 |
4.5377 |
1.0735 |
2.1770 |
3.2700 |
3.8527 |
| C3 |
2.2327 |
1.3632 |
| 2.2303 |
1.4164 |
3.6698 |
4.3798 |
2.2391 |
1.0741 |
2.2460 |
4.3259 |
| C4 |
1.3705 |
2.1844 |
2.2303 |
|
1.3669 |
1.4502 |
2.3537 |
3.1783 |
3.2750 |
2.1717 |
2.1546 |
| C5 |
2.2386 |
2.2228 |
1.4164 |
1.3669 |
| 2.5891 |
3.0679 |
3.2872 |
2.2405 |
1.0741 |
3.4771 |
| C6 |
2.4018 |
3.5382 |
3.6698 |
1.4502 |
2.5891 |
|
1.2152 |
4.4358 |
4.6943 |
2.9909 |
1.1022 |
| O7 |
3.5371 |
4.5377 |
4.3798 |
2.3537 |
3.0679 |
1.2152 |
| 5.5096 |
5.3046 |
3.0403 |
2.0252 |
| H8 |
2.0609 |
1.0735 |
2.2391 |
3.1783 |
3.2872 |
4.4358 |
5.5096 |
| 2.7325 |
4.3188 |
4.5643 |
| H9 |
3.2652 |
2.1770 |
1.0741 |
3.2750 |
2.2405 |
4.6943 |
5.3046 |
2.7325 |
| 2.7383 |
5.3934 |
| H10 |
3.2705 |
3.2700 |
2.2460 |
2.1717 |
1.0741 |
2.9909 |
3.0403 |
4.3188 |
2.7383 |
| 4.0318 |
| H11 |
2.5327 |
3.8527 |
4.3259 |
2.1546 |
3.4771 |
1.1022 |
2.0252 |
4.5643 |
5.3934 |
4.0318 |
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Maximum atom distance is 5.5096Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
110.763 |
|
O1 |
C4 |
C5 |
109.726 |
|
O1 |
C4 |
C6 |
116.721 |
|
C2 |
O1 |
C4 |
106.836 |
|
C2 |
C3 |
C5 |
106.180 |
|
C3 |
C5 |
C4 |
106.494 |
|
C4 |
C6 |
O7 |
123.784 |
|
C5 |
C4 |
C6 |
133.553 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
116.061 |
|
C2 |
C3 |
H9 |
126.139 |
|
C3 |
C2 |
H8 |
133.176 |
|
C3 |
C5 |
H10 |
128.272 |
|
C4 |
C5 |
H10 |
125.234 |
|
C4 |
C6 |
H11 |
114.470 |
|
C5 |
C3 |
H9 |
127.681 |
|
O7 |
C6 |
H11 |
121.747 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.