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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
CBS-Q
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.7008 |
-1.4368 |
0.0000 |
|
-1.4483 |
-0.6765 |
0.0000 |
| C2 |
-1.0677 |
-0.1412 |
0.0000 |
|
-0.1591 |
-1.0652 |
0.0000 |
| C3 |
0.6389 |
-1.4617 |
0.0000 |
|
-1.4508 |
0.6633 |
0.0000 |
| C4 |
0.0000 |
0.6715 |
0.0000 |
|
0.6714 |
-0.0113 |
0.0000 |
| C5 |
1.1420 |
-0.2194 |
0.0000 |
|
-0.2002 |
1.1455 |
0.0000 |
| C6 |
0.0178 |
2.1727 |
0.0000 |
|
2.1727 |
-0.0187 |
0.0000 |
| H7 |
-2.1230 |
0.0459 |
0.0000 |
|
0.0103 |
-2.1235 |
0.0000 |
| H8 |
1.0906 |
-2.4333 |
0.0000 |
|
-2.4147 |
1.1313 |
0.0000 |
| H9 |
2.1807 |
0.0529 |
0.0000 |
|
0.0895 |
2.1795 |
0.0000 |
| H10 |
-0.9917 |
2.5761 |
0.0000 |
|
2.5591 |
-1.0348 |
0.0000 |
| H11 |
0.5320 |
2.5606 |
0.8777 |
|
2.5692 |
0.4890 |
0.8777 |
| H12 |
0.5320 |
2.5606 |
-0.8777 |
|
2.5692 |
0.4890 |
-0.8777 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| O1 |
|
1.3466 |
1.3398 |
2.2217 |
2.2086 |
3.6803 |
2.0546 |
2.0499 |
3.2437 |
4.0234 |
4.2742 |
4.2742 |
| C2 |
1.3466 |
| 2.1579 |
1.3418 |
2.2111 |
2.5558 |
1.0717 |
3.1484 |
3.2542 |
2.7183 |
3.2602 |
3.2602 |
| C3 |
1.3398 |
2.1579 |
| 2.2268 |
1.3404 |
3.6871 |
3.1466 |
1.0715 |
2.1613 |
4.3546 |
4.1183 |
4.1183 |
| C4 |
2.2217 |
1.3418 |
2.2268 |
|
1.4484 |
1.5013 |
2.2132 |
3.2908 |
2.2667 |
2.1473 |
2.1499 |
2.1499 |
| C5 |
2.2086 |
2.2111 |
1.3404 |
1.4484 |
| 2.6431 |
3.2757 |
2.2145 |
1.0738 |
3.5167 |
2.9783 |
2.9783 |
| C6 |
3.6803 |
2.5558 |
3.6871 |
1.5013 |
2.6431 |
| 3.0176 |
4.7293 |
3.0285 |
1.0871 |
1.0887 |
1.0887 |
| H7 |
2.0546 |
1.0717 |
3.1466 |
2.2132 |
3.2757 |
3.0176 |
| 4.0588 |
4.3037 |
2.7715 |
3.7607 |
3.7607 |
| H8 |
2.0499 |
3.1484 |
1.0715 |
3.2908 |
2.2145 |
4.7293 |
4.0588 |
| 2.7147 |
5.4249 |
5.1011 |
5.1011 |
| H9 |
3.2437 |
3.2542 |
2.1613 |
2.2667 |
1.0738 |
3.0285 |
4.3037 |
2.7147 |
| 4.0534 |
3.1268 |
3.1268 |
| H10 |
4.0234 |
2.7183 |
4.3546 |
2.1473 |
3.5167 |
1.0871 |
2.7715 |
5.4249 |
4.0534 |
| 1.7585 |
1.7585 |
| H11 |
4.2742 |
3.2602 |
4.1183 |
2.1499 |
2.9783 |
1.0887 |
3.7607 |
5.1011 |
3.1268 |
1.7585 |
| 1.7553 |
| H12 |
4.2742 |
3.2602 |
4.1183 |
2.1499 |
2.9783 |
1.0887 |
3.7607 |
5.1011 |
3.1268 |
1.7585 |
1.7553 |
|
Maximum atom distance is 5.4249Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
111.458 |
|
O1 |
C3 |
C5 |
110.979 |
|
C2 |
O1 |
C3 |
106.883 |
|
C2 |
C4 |
C5 |
104.770 |
|
C2 |
C4 |
C6 |
127.952 |
|
C3 |
C5 |
C4 |
105.910 |
|
C5 |
C4 |
C6 |
127.278 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H7 |
115.868 |
|
O1 |
C3 |
H8 |
116.007 |
|
C3 |
C5 |
H9 |
126.735 |
|
C4 |
C2 |
H7 |
132.673 |
|
C4 |
C5 |
H9 |
127.355 |
|
C4 |
C6 |
H10 |
111.102 |
|
C4 |
C6 |
H11 |
111.214 |
|
C4 |
C6 |
H12 |
111.214 |
|
C5 |
C3 |
H8 |
133.014 |
|
H10 |
C6 |
H11 |
107.845 |
|
H10 |
C6 |
H12 |
107.845 |
|
H11 |
C6 |
H12 |
107.448 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.