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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
MP2/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.6813 |
-1.4689 |
0.0000 |
|
-1.4717 |
-0.6754 |
0.0000 |
| C2 |
-1.0774 |
-0.1674 |
0.0000 |
|
-0.1718 |
-1.0767 |
0.0000 |
| C3 |
0.6771 |
-1.4599 |
0.0000 |
|
-1.4572 |
0.6831 |
0.0000 |
| C4 |
0.0000 |
0.6810 |
0.0000 |
|
0.6810 |
-0.0028 |
0.0000 |
| C5 |
1.1507 |
-0.1756 |
0.0000 |
|
-0.1709 |
1.1514 |
0.0000 |
| C6 |
-0.0255 |
2.1794 |
0.0000 |
|
2.1792 |
-0.0343 |
0.0000 |
| H7 |
-2.1440 |
-0.0002 |
0.0000 |
|
-0.0089 |
-2.1440 |
0.0000 |
| H8 |
1.1522 |
-2.4286 |
0.0000 |
|
-2.4239 |
1.1621 |
0.0000 |
| H9 |
2.1897 |
0.1233 |
0.0000 |
|
0.1322 |
2.1891 |
0.0000 |
| H10 |
-1.0541 |
2.5503 |
0.0000 |
|
2.5460 |
-1.0644 |
0.0000 |
| H11 |
0.4784 |
2.5811 |
0.8844 |
|
2.5830 |
0.4680 |
0.8844 |
| H12 |
0.4784 |
2.5811 |
-0.8844 |
|
2.5830 |
0.4680 |
-0.8844 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| O1 |
|
1.3604 |
1.3585 |
2.2553 |
2.2426 |
3.7068 |
2.0728 |
2.0696 |
3.2830 |
4.0365 |
4.3046 |
4.3046 |
| C2 |
1.3604 |
| 2.1792 |
1.3713 |
2.2281 |
2.5717 |
1.0796 |
3.1756 |
3.2800 |
2.7178 |
3.2798 |
3.2798 |
| C3 |
1.3585 |
2.1792 |
| 2.2454 |
1.3689 |
3.7065 |
3.1764 |
1.0789 |
2.1896 |
4.3680 |
4.1414 |
4.1414 |
| C4 |
2.2553 |
1.3713 |
2.2454 |
|
1.4345 |
1.4986 |
2.2496 |
3.3162 |
2.2596 |
2.1461 |
2.1497 |
2.1497 |
| C5 |
2.2426 |
2.2281 |
1.3689 |
1.4345 |
| 2.6323 |
3.2994 |
2.2531 |
1.0811 |
3.5059 |
2.9720 |
2.9720 |
| C6 |
3.7068 |
2.5717 |
3.7065 |
1.4986 |
2.6323 |
| 3.0395 |
4.7561 |
3.0223 |
1.0935 |
1.0943 |
1.0943 |
| H7 |
2.0728 |
1.0796 |
3.1764 |
2.2496 |
3.2994 |
3.0395 |
| 4.0942 |
4.3354 |
2.7737 |
3.7845 |
3.7845 |
| H8 |
2.0696 |
3.1756 |
1.0789 |
3.3162 |
2.2531 |
4.7561 |
4.0942 |
| 2.7547 |
5.4459 |
5.1316 |
5.1316 |
| H9 |
3.2830 |
3.2800 |
2.1896 |
2.2596 |
1.0811 |
3.0223 |
4.3354 |
2.7547 |
| 4.0512 |
3.1226 |
3.1226 |
| H10 |
4.0365 |
2.7178 |
4.3680 |
2.1461 |
3.5059 |
1.0935 |
2.7737 |
5.4459 |
4.0512 |
| 1.7697 |
1.7697 |
| H11 |
4.3046 |
3.2798 |
4.1414 |
2.1497 |
2.9720 |
1.0943 |
3.7845 |
5.1316 |
3.1226 |
1.7697 |
| 1.7687 |
| H12 |
4.3046 |
3.2798 |
4.1414 |
2.1497 |
2.9720 |
1.0943 |
3.7845 |
5.1316 |
3.1226 |
1.7697 |
1.7687 |
|
Maximum atom distance is 5.4459Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
111.294 |
|
O1 |
C3 |
C5 |
110.620 |
|
C2 |
O1 |
C3 |
106.545 |
|
C2 |
C4 |
C5 |
105.120 |
|
C2 |
C4 |
C6 |
127.245 |
|
C3 |
C5 |
C4 |
106.421 |
|
C5 |
C4 |
C6 |
127.636 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H7 |
115.833 |
|
O1 |
C3 |
H8 |
115.746 |
|
C3 |
C5 |
H9 |
126.289 |
|
C4 |
C2 |
H7 |
132.873 |
|
C4 |
C5 |
H9 |
127.290 |
|
C4 |
C6 |
H10 |
110.805 |
|
C4 |
C6 |
H11 |
111.052 |
|
C4 |
C6 |
H12 |
111.052 |
|
C5 |
C3 |
H8 |
133.634 |
|
H10 |
C6 |
H11 |
107.980 |
|
H10 |
C6 |
H12 |
107.980 |
|
H11 |
C6 |
H12 |
107.837 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.