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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
wB97X-D/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2615 |
-0.3007 |
0.0000 |
|
0.0955 |
1.2933 |
0.0000 |
| C2 |
1.0606 |
-1.6632 |
0.0000 |
|
-1.2639 |
1.5144 |
0.0000 |
| C3 |
-0.2859 |
-1.9454 |
0.0000 |
|
-1.9407 |
0.3167 |
0.0000 |
| C4 |
0.0000 |
0.2974 |
0.0000 |
|
0.2835 |
-0.0901 |
0.0000 |
| C5 |
-0.9698 |
-0.6820 |
0.0000 |
|
-0.9436 |
-0.7178 |
0.0000 |
| C6 |
-0.0422 |
1.7560 |
0.0000 |
|
1.6607 |
-0.5720 |
0.0000 |
| O7 |
-1.0992 |
2.4111 |
0.0000 |
|
1.9650 |
-1.7777 |
0.0000 |
| H8 |
1.9453 |
-2.2759 |
0.0000 |
|
-1.5800 |
2.5431 |
0.0000 |
| H9 |
-0.7316 |
-2.9263 |
0.0000 |
|
-3.0104 |
0.1889 |
0.0000 |
| H10 |
-2.0328 |
-0.5046 |
0.0000 |
|
-1.0965 |
-1.7846 |
0.0000 |
| H11 |
0.9447 |
2.2466 |
0.0000 |
|
2.4272 |
0.2200 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3772 |
2.2582 |
1.3961 |
2.2637 |
2.4351 |
3.5953 |
2.0902 |
3.2964 |
3.3006 |
2.5669 |
| C2 |
1.3772 |
|
1.3757 |
2.2290 |
2.2551 |
3.5926 |
4.6113 |
1.0762 |
2.1925 |
3.3033 |
3.9114 |
| C3 |
2.2582 |
1.3757 |
| 2.2610 |
1.4367 |
3.7094 |
4.4318 |
2.2555 |
1.0773 |
2.2645 |
4.3689 |
| C4 |
1.3961 |
2.2290 |
2.2610 |
|
1.3783 |
1.4592 |
2.3824 |
3.2258 |
3.3056 |
2.1853 |
2.1660 |
| C5 |
2.2637 |
2.2551 |
1.4367 |
1.3783 |
| 2.6085 |
3.0958 |
3.3224 |
2.2569 |
1.0777 |
3.4988 |
| C6 |
2.4351 |
3.5926 |
3.7094 |
1.4592 |
2.6085 |
|
1.2435 |
4.4951 |
4.7327 |
3.0121 |
1.1021 |
| O7 |
3.5953 |
4.6113 |
4.4318 |
2.3824 |
3.0958 |
1.2435 |
| 5.5890 |
5.3500 |
3.0615 |
2.0505 |
| H8 |
2.0902 |
1.0762 |
2.2555 |
3.2258 |
3.3224 |
4.4951 |
5.5890 |
| 2.7547 |
4.3546 |
4.6318 |
| H9 |
3.2964 |
2.1925 |
1.0773 |
3.3056 |
2.2569 |
4.7327 |
5.3500 |
2.7547 |
| 2.7492 |
5.4376 |
| H10 |
3.3006 |
3.3033 |
2.2645 |
2.1853 |
1.0777 |
3.0121 |
3.0615 |
4.3546 |
2.7492 |
| 4.0539 |
| H11 |
2.5669 |
3.9114 |
4.3689 |
2.1660 |
3.4988 |
1.1021 |
2.0505 |
4.6318 |
5.4376 |
4.0539 |
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Maximum atom distance is 5.5890Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
110.230 |
|
O1 |
C4 |
C5 |
109.353 |
|
O1 |
C4 |
C6 |
117.025 |
|
C2 |
O1 |
C4 |
106.977 |
|
C2 |
C3 |
C5 |
106.588 |
|
C3 |
C5 |
C4 |
106.852 |
|
C4 |
C6 |
O7 |
123.450 |
|
C5 |
C4 |
C6 |
133.622 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
116.318 |
|
C2 |
C3 |
H9 |
126.279 |
|
C3 |
C2 |
H8 |
133.452 |
|
C3 |
C5 |
H10 |
127.905 |
|
C4 |
C5 |
H10 |
125.244 |
|
C4 |
C6 |
H11 |
114.773 |
|
C5 |
C3 |
H9 |
127.133 |
|
O7 |
C6 |
H11 |
121.777 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.