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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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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
SVWN/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
1.2421 |
-0.2602 |
0.0000 |
|
-0.6500 |
1.0900 |
0.0000 |
C2 |
1.0847 |
-1.5868 |
0.0000 |
|
-1.8533 |
0.5097 |
0.0000 |
C3 |
-0.2383 |
-1.9169 |
0.0000 |
|
-1.7352 |
-0.8488 |
0.0000 |
C4 |
0.0000 |
0.2895 |
0.0000 |
|
0.2737 |
0.0941 |
0.0000 |
C5 |
-0.9419 |
-0.7015 |
0.0000 |
|
-0.3571 |
-1.1188 |
0.0000 |
C6 |
-0.0871 |
1.7213 |
0.0000 |
|
1.6560 |
0.4775 |
0.0000 |
O7 |
-1.1351 |
2.3308 |
0.0000 |
|
2.5732 |
-0.3153 |
0.0000 |
H8 |
1.9958 |
-2.1783 |
0.0000 |
|
-2.7089 |
1.1788 |
0.0000 |
H9 |
-0.6487 |
-2.9224 |
0.0000 |
|
-2.5525 |
-1.5639 |
0.0000 |
H10 |
-2.0156 |
-0.5368 |
0.0000 |
|
0.1480 |
-2.0806 |
0.0000 |
H11 |
0.9075 |
2.2397 |
0.0000 |
|
1.8228 |
1.5866 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
O1 |
|
1.3359 |
2.2218 |
1.3583 |
2.2281 |
2.3860 |
3.5163 |
2.0608 |
3.2654 |
3.2695 |
2.5222 |
C2 |
1.3359 |
|
1.3636 |
2.1673 |
2.2115 |
3.5095 |
4.5028 |
1.0862 |
2.1883 |
3.2733 |
3.8306 |
C3 |
2.2218 |
1.3636 |
| 2.2192 |
1.4043 |
3.6413 |
4.3413 |
2.2493 |
1.0860 |
2.2502 |
4.3116 |
C4 |
1.3583 |
2.1673 |
2.2192 |
|
1.3672 |
1.4344 |
2.3357 |
3.1738 |
3.2767 |
2.1784 |
2.1510 |
C5 |
2.2281 |
2.2115 |
1.4043 |
1.3672 |
| 2.5692 |
3.0385 |
3.2879 |
2.2401 |
1.0863 |
3.4743 |
C6 |
2.3860 |
3.5095 |
3.6413 |
1.4344 |
2.5692 |
|
1.2124 |
4.4209 |
4.6775 |
2.9695 |
1.1216 |
O7 |
3.5163 |
4.5028 |
4.3413 |
2.3357 |
3.0385 |
1.2124 |
| 5.4894 |
5.2757 |
2.9997 |
2.0446 |
H8 |
2.0608 |
1.0862 |
2.2493 |
3.1738 |
3.2879 |
4.4209 |
5.4894 |
| 2.7472 |
4.3342 |
4.5500 |
H9 |
3.2654 |
2.1883 |
1.0860 |
3.2767 |
2.2401 |
4.6775 |
5.2757 |
2.7472 |
| 2.7495 |
5.3916 |
H10 |
3.2695 |
3.2733 |
2.2502 |
2.1784 |
1.0863 |
2.9695 |
2.9997 |
4.3342 |
2.7495 |
| 4.0316 |
H11 |
2.5222 |
3.8306 |
4.3116 |
2.1510 |
3.4743 |
1.1216 |
2.0446 |
4.5500 |
5.3916 |
4.0316 |
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Maximum atom distance is 5.4894Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
C3 |
110.777 |
|
O1 |
C4 |
C5 |
109.673 |
O1 |
C4 |
C6 |
117.350 |
|
C2 |
O1 |
C4 |
107.103 |
C2 |
C3 |
C5 |
106.055 |
|
C3 |
C5 |
C4 |
106.393 |
C4 |
C6 |
O7 |
123.663 |
|
C5 |
C4 |
C6 |
132.977 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
H8 |
116.225 |
|
C2 |
C3 |
H9 |
126.213 |
C3 |
C2 |
H8 |
132.998 |
|
C3 |
C5 |
H10 |
128.788 |
C4 |
C5 |
H10 |
124.819 |
|
C4 |
C6 |
H11 |
114.052 |
C5 |
C3 |
H9 |
127.732 |
|
O7 |
C6 |
H11 |
122.286 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.