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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
HSEh1PBE/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
1.2954 |
-0.2122 |
0.0000 |
|
0.2221 |
1.2937 |
0.0000 |
C2 |
1.1640 |
-1.5901 |
0.0000 |
|
-1.1231 |
1.6192 |
0.0000 |
C3 |
-0.1586 |
-1.9388 |
0.0000 |
|
-1.8844 |
0.4828 |
0.0000 |
C4 |
0.0000 |
0.3045 |
0.0000 |
|
0.2879 |
-0.0994 |
0.0000 |
C5 |
-0.9056 |
-0.7215 |
0.0000 |
|
-0.9775 |
-0.6206 |
0.0000 |
C6 |
-0.1780 |
1.7362 |
0.0000 |
|
1.5830 |
-0.7348 |
0.0000 |
O7 |
-1.2782 |
2.2963 |
0.0000 |
|
1.7534 |
-1.9576 |
0.0000 |
H8 |
2.0799 |
-2.1526 |
0.0000 |
|
-1.3560 |
2.6685 |
0.0000 |
H9 |
-0.5530 |
-2.9404 |
0.0000 |
|
-2.9599 |
0.4369 |
0.0000 |
H10 |
-1.9757 |
-0.6031 |
0.0000 |
|
-1.2149 |
-1.6707 |
0.0000 |
H11 |
0.7808 |
2.2819 |
0.0000 |
|
2.4117 |
-0.0067 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
O1 |
|
1.3841 |
2.2573 |
1.3947 |
2.2592 |
2.4428 |
3.5939 |
2.0930 |
3.2954 |
3.2944 |
2.5466 |
C2 |
1.3841 |
|
1.3678 |
2.2236 |
2.2445 |
3.5867 |
4.5900 |
1.0749 |
2.1844 |
3.2912 |
3.8908 |
C3 |
2.2573 |
1.3678 |
| 2.2490 |
1.4283 |
3.6750 |
4.3806 |
2.2487 |
1.0765 |
2.2552 |
4.3239 |
C4 |
1.3947 |
2.2236 |
2.2490 |
|
1.3685 |
1.4427 |
2.3666 |
3.2193 |
3.2917 |
2.1743 |
2.1259 |
C5 |
2.2592 |
2.2445 |
1.4283 |
1.3685 |
| 2.5631 |
3.0406 |
3.3108 |
2.2468 |
1.0766 |
3.4444 |
C6 |
2.4428 |
3.5867 |
3.6750 |
1.4427 |
2.5631 |
|
1.2346 |
4.4968 |
4.6916 |
2.9503 |
1.1031 |
O7 |
3.5939 |
4.5900 |
4.3806 |
2.3666 |
3.0406 |
1.2346 |
| 5.5740 |
5.2867 |
2.9821 |
2.0590 |
H8 |
2.0930 |
1.0749 |
2.2487 |
3.2193 |
3.3108 |
4.4968 |
5.5740 |
| 2.7482 |
4.3416 |
4.6209 |
H9 |
3.2954 |
2.1844 |
1.0765 |
3.2917 |
2.2468 |
4.6916 |
5.2867 |
2.7482 |
| 2.7363 |
5.3899 |
H10 |
3.2944 |
3.2912 |
2.2552 |
2.1743 |
1.0766 |
2.9503 |
2.9821 |
4.3416 |
2.7363 |
| 3.9902 |
H11 |
2.5466 |
3.8908 |
4.3239 |
2.1259 |
3.4444 |
1.1031 |
2.0590 |
4.6209 |
5.3899 |
3.9902 |
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Maximum atom distance is 5.5740Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
C3 |
110.220 |
|
O1 |
C4 |
C5 |
109.685 |
O1 |
C4 |
C6 |
118.835 |
|
C2 |
O1 |
C4 |
106.301 |
C2 |
C3 |
C5 |
106.763 |
|
C3 |
C5 |
C4 |
107.031 |
C4 |
C6 |
O7 |
124.065 |
|
C5 |
C4 |
C6 |
131.480 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
H8 |
116.113 |
|
C2 |
C3 |
H9 |
126.265 |
C3 |
C2 |
H8 |
133.668 |
|
C3 |
C5 |
H10 |
127.845 |
C4 |
C5 |
H10 |
125.124 |
|
C4 |
C6 |
H11 |
112.561 |
C5 |
C3 |
H9 |
126.972 |
|
O7 |
C6 |
H11 |
123.374 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.