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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
PBE1PBE/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2948 |
-0.2131 |
0.0000 |
|
0.2213 |
1.2935 |
0.0000 |
| C2 |
1.1632 |
-1.5908 |
0.0000 |
|
-1.1239 |
1.6188 |
0.0000 |
| C3 |
-0.1598 |
-1.9398 |
0.0000 |
|
-1.8857 |
0.4822 |
0.0000 |
| C4 |
0.0000 |
0.3040 |
0.0000 |
|
0.2874 |
-0.0993 |
0.0000 |
| C5 |
-0.9069 |
-0.7213 |
0.0000 |
|
-0.9779 |
-0.6217 |
0.0000 |
| C6 |
-0.1764 |
1.7372 |
0.0000 |
|
1.5844 |
-0.7338 |
0.0000 |
| O7 |
-1.2763 |
2.2980 |
0.0000 |
|
1.7555 |
-1.9566 |
0.0000 |
| H8 |
2.0795 |
-2.1534 |
0.0000 |
|
-1.3565 |
2.6686 |
0.0000 |
| H9 |
-0.5544 |
-2.9416 |
0.0000 |
|
-2.9614 |
0.4363 |
0.0000 |
| H10 |
-1.9772 |
-0.6023 |
0.0000 |
|
-1.2148 |
-1.6722 |
0.0000 |
| H11 |
0.7829 |
2.2821 |
0.0000 |
|
2.4127 |
-0.0050 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3840 |
2.2577 |
1.3943 |
2.2596 |
2.4430 |
3.5940 |
2.0929 |
3.2961 |
3.2951 |
2.5472 |
| C2 |
1.3840 |
|
1.3682 |
2.2234 |
2.2453 |
3.5875 |
4.5907 |
1.0752 |
2.1852 |
3.2923 |
3.8916 |
| C3 |
2.2577 |
1.3682 |
| 2.2495 |
1.4292 |
3.6770 |
4.3824 |
2.2495 |
1.0768 |
2.2565 |
4.3259 |
| C4 |
1.3943 |
2.2234 |
2.2495 |
|
1.3689 |
1.4440 |
2.3675 |
3.2192 |
3.2927 |
2.1750 |
2.1274 |
| C5 |
2.2596 |
2.2453 |
1.4292 |
1.3689 |
| 2.5647 |
3.0419 |
3.3120 |
2.2481 |
1.0769 |
3.4462 |
| C6 |
2.4430 |
3.5875 |
3.6770 |
1.4440 |
2.5647 |
|
1.2347 |
4.4973 |
4.6940 |
2.9523 |
1.1033 |
| O7 |
3.5940 |
4.5907 |
4.3824 |
2.3675 |
3.0419 |
1.2347 |
| 5.5746 |
5.2892 |
2.9838 |
2.0593 |
| H8 |
2.0929 |
1.0752 |
2.2495 |
3.2192 |
3.3120 |
4.4973 |
5.5746 |
| 2.7493 |
4.3431 |
4.6211 |
| H9 |
3.2961 |
2.1852 |
1.0768 |
3.2927 |
2.2481 |
4.6940 |
5.2892 |
2.7493 |
| 2.7380 |
5.3922 |
| H10 |
3.2951 |
3.2923 |
2.2565 |
2.1750 |
1.0769 |
2.9523 |
2.9838 |
4.3431 |
2.7380 |
| 3.9923 |
| H11 |
2.5472 |
3.8916 |
4.3259 |
2.1274 |
3.4462 |
1.1033 |
2.0593 |
4.6211 |
5.3922 |
3.9923 |
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Maximum atom distance is 5.5746Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
110.235 |
|
O1 |
C4 |
C5 |
109.719 |
|
O1 |
C4 |
C6 |
118.788 |
|
C2 |
O1 |
C4 |
106.313 |
|
C2 |
C3 |
C5 |
106.738 |
|
C3 |
C5 |
C4 |
106.995 |
|
C4 |
C6 |
O7 |
124.034 |
|
C5 |
C4 |
C6 |
131.493 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
116.090 |
|
C2 |
C3 |
H9 |
126.275 |
|
C3 |
C2 |
H8 |
133.676 |
|
C3 |
C5 |
H10 |
127.859 |
|
C4 |
C5 |
H10 |
125.146 |
|
C4 |
C6 |
H11 |
112.583 |
|
C5 |
C3 |
H9 |
126.988 |
|
O7 |
C6 |
H11 |
123.383 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.