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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/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2685 |
-0.3122 |
0.0000 |
|
0.1675 |
1.2956 |
0.0000 |
| C2 |
1.0427 |
-1.6865 |
0.0000 |
|
-1.1954 |
1.5819 |
0.0000 |
| C3 |
-0.3083 |
-1.9396 |
0.0000 |
|
-1.9198 |
0.4138 |
0.0000 |
| C4 |
0.0000 |
0.3042 |
0.0000 |
|
0.2836 |
-0.1100 |
0.0000 |
| C5 |
-0.9760 |
-0.6701 |
0.0000 |
|
-0.9776 |
-0.6677 |
0.0000 |
| C6 |
-0.0218 |
1.7538 |
0.0000 |
|
1.6272 |
-0.6545 |
0.0000 |
| O7 |
-1.0804 |
2.4244 |
0.0000 |
|
1.8697 |
-1.8839 |
0.0000 |
| H8 |
1.9223 |
-2.3059 |
0.0000 |
|
-1.4549 |
2.6260 |
0.0000 |
| H9 |
-0.7722 |
-2.9132 |
0.0000 |
|
-2.9953 |
0.3333 |
0.0000 |
| H10 |
-2.0392 |
-0.4879 |
0.0000 |
|
-1.1922 |
-1.7249 |
0.0000 |
| H11 |
0.9652 |
2.2385 |
0.0000 |
|
2.4360 |
0.0905 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3926 |
2.2660 |
1.4104 |
2.2728 |
2.4359 |
3.6065 |
2.0982 |
3.3060 |
3.3124 |
2.5687 |
| C2 |
1.3926 |
|
1.3746 |
2.2472 |
2.2601 |
3.6012 |
4.6268 |
1.0759 |
2.1906 |
3.3068 |
3.9257 |
| C3 |
2.2660 |
1.3746 |
| 2.2648 |
1.4343 |
3.7044 |
4.4317 |
2.2606 |
1.0785 |
2.2591 |
4.3678 |
| C4 |
1.4104 |
2.2472 |
2.2648 |
|
1.3791 |
1.4497 |
2.3796 |
3.2416 |
3.3087 |
2.1877 |
2.1617 |
| C5 |
2.2728 |
2.2601 |
1.4343 |
1.3791 |
| 2.6049 |
3.0963 |
3.3281 |
2.2523 |
1.0788 |
3.4969 |
| C6 |
2.4359 |
3.6012 |
3.7044 |
1.4497 |
2.6049 |
|
1.2532 |
4.5012 |
4.7269 |
3.0158 |
1.0996 |
| O7 |
3.6065 |
4.6268 |
4.4317 |
2.3796 |
3.0963 |
1.2532 |
| 5.6029 |
5.3465 |
3.0660 |
2.0540 |
| H8 |
2.0982 |
1.0759 |
2.2606 |
3.2416 |
3.3281 |
4.5012 |
5.6029 |
| 2.7621 |
4.3588 |
4.6442 |
| H9 |
3.3060 |
2.1906 |
1.0785 |
3.3087 |
2.2523 |
4.7269 |
5.3465 |
2.7621 |
| 2.7363 |
5.4367 |
| H10 |
3.3124 |
3.3068 |
2.2591 |
2.1877 |
1.0788 |
3.0158 |
3.0660 |
4.3588 |
2.7363 |
| 4.0570 |
| H11 |
2.5687 |
3.9257 |
4.3678 |
2.1617 |
3.4969 |
1.0996 |
2.0540 |
4.6442 |
5.4367 |
4.0570 |
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Maximum atom distance is 5.6029Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
109.942 |
|
O1 |
C4 |
C5 |
109.132 |
|
O1 |
C4 |
C6 |
116.780 |
|
C2 |
O1 |
C4 |
106.586 |
|
C2 |
C3 |
C5 |
107.130 |
|
C3 |
C5 |
C4 |
107.211 |
|
C4 |
C6 |
O7 |
123.218 |
|
C5 |
C4 |
C6 |
134.088 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
115.824 |
|
C2 |
C3 |
H9 |
126.085 |
|
C3 |
C2 |
H8 |
134.233 |
|
C3 |
C5 |
H10 |
127.467 |
|
C4 |
C5 |
H10 |
125.323 |
|
C4 |
C6 |
H11 |
115.294 |
|
C5 |
C3 |
H9 |
126.785 |
|
O7 |
C6 |
H11 |
121.488 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.