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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 C5H6O (3-Methylfuran)
1A' CS
1910171554
InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3 INChIKey=KJRRQXYWFQKJIP-UHFFFAOYSA-N
HF/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.7032 |
-1.4388 |
0.0000 |
|
-1.4167 |
-0.7467 |
0.0000 |
| C2 |
-1.0718 |
-0.1380 |
0.0000 |
|
-0.1053 |
-1.0755 |
0.0000 |
| C3 |
0.6393 |
-1.4646 |
0.0000 |
|
-1.4833 |
0.5944 |
0.0000 |
| C4 |
0.0000 |
0.6734 |
0.0000 |
|
0.6730 |
0.0205 |
0.0000 |
| C5 |
1.1421 |
-0.2187 |
0.0000 |
|
-0.2533 |
1.1349 |
0.0000 |
| C6 |
0.0211 |
2.1727 |
0.0000 |
|
2.1711 |
0.0872 |
0.0000 |
| H7 |
-2.1279 |
0.0579 |
0.0000 |
|
0.1226 |
-2.1251 |
0.0000 |
| H8 |
1.1013 |
-2.4343 |
0.0000 |
|
-2.4666 |
1.0267 |
0.0000 |
| H9 |
2.1845 |
0.0494 |
0.0000 |
|
-0.0171 |
2.1850 |
0.0000 |
| H10 |
-0.9909 |
2.5748 |
0.0000 |
|
2.6038 |
-0.9121 |
0.0000 |
| H11 |
0.5374 |
2.5566 |
0.8809 |
|
2.5390 |
0.6149 |
0.8809 |
| H12 |
0.5374 |
2.5566 |
-0.8809 |
|
2.5390 |
0.6149 |
-0.8809 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| O1 |
|
1.3520 |
1.3428 |
2.2261 |
2.2122 |
3.6834 |
2.0663 |
2.0609 |
3.2486 |
4.0239 |
4.2753 |
4.2753 |
| C2 |
1.3520 |
| 2.1651 |
1.3443 |
2.2154 |
2.5561 |
1.0741 |
3.1615 |
3.2617 |
2.7140 |
3.2598 |
3.2598 |
| C3 |
1.3428 |
2.1651 |
| 2.2315 |
1.3436 |
3.6895 |
3.1583 |
1.0741 |
2.1633 |
4.3559 |
4.1178 |
4.1178 |
| C4 |
2.2261 |
1.3443 |
2.2315 |
|
1.4492 |
1.4995 |
2.2151 |
3.2970 |
2.2719 |
2.1442 |
2.1474 |
2.1474 |
| C5 |
2.2122 |
2.2154 |
1.3436 |
1.4492 |
| 2.6411 |
3.2816 |
2.2160 |
1.0763 |
3.5147 |
2.9738 |
2.9738 |
| C6 |
3.6834 |
2.5561 |
3.6895 |
1.4995 |
2.6411 |
| 3.0151 |
4.7319 |
3.0313 |
1.0890 |
1.0909 |
1.0909 |
| H7 |
2.0663 |
1.0741 |
3.1583 |
2.2151 |
3.2816 |
3.0151 |
| 4.0790 |
4.3124 |
2.7618 |
3.7581 |
3.7581 |
| H8 |
2.0609 |
3.1615 |
1.0741 |
3.2970 |
2.2160 |
4.7319 |
4.0790 |
| 2.7096 |
5.4285 |
5.0993 |
5.0993 |
| H9 |
3.2486 |
3.2617 |
2.1633 |
2.2719 |
1.0763 |
3.0313 |
4.3124 |
2.7096 |
| 4.0572 |
3.1265 |
3.1265 |
| H10 |
4.0239 |
2.7140 |
4.3559 |
2.1442 |
3.5147 |
1.0890 |
2.7618 |
5.4285 |
4.0572 |
| 1.7641 |
1.7641 |
| H11 |
4.2753 |
3.2598 |
4.1178 |
2.1474 |
2.9738 |
1.0909 |
3.7581 |
5.0993 |
3.1265 |
1.7641 |
| 1.7619 |
| H12 |
4.2753 |
3.2598 |
4.1178 |
2.1474 |
2.9738 |
1.0909 |
3.7581 |
5.0993 |
3.1265 |
1.7641 |
1.7619 |
|
Maximum atom distance is 5.4285Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
111.305 |
|
O1 |
C3 |
C5 |
110.876 |
|
C2 |
O1 |
C3 |
106.922 |
|
C2 |
C4 |
C5 |
104.883 |
|
C2 |
C4 |
C6 |
127.932 |
|
C3 |
C5 |
C4 |
106.014 |
|
C5 |
C4 |
C6 |
127.185 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H7 |
116.328 |
|
O1 |
C3 |
H8 |
116.577 |
|
C3 |
C5 |
H9 |
126.400 |
|
C4 |
C2 |
H7 |
132.367 |
|
C4 |
C5 |
H9 |
127.586 |
|
C4 |
C6 |
H10 |
110.862 |
|
C4 |
C6 |
H11 |
111.009 |
|
C4 |
C6 |
H12 |
111.009 |
|
C5 |
C3 |
H8 |
132.548 |
|
H10 |
C6 |
H11 |
108.055 |
|
H10 |
C6 |
H12 |
108.055 |
|
H11 |
C6 |
H12 |
107.717 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.