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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
QCISD/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.7027 |
-1.4631 |
0.0000 |
|
-1.4504 |
-0.7286 |
0.0000 |
| C2 |
-1.0781 |
-0.1524 |
0.0000 |
|
-0.1332 |
-1.0806 |
0.0000 |
| C3 |
0.6553 |
-1.4670 |
0.0000 |
|
-1.4785 |
0.6291 |
0.0000 |
| C4 |
0.0000 |
0.6819 |
0.0000 |
|
0.6818 |
0.0122 |
0.0000 |
| C5 |
1.1536 |
-0.1994 |
0.0000 |
|
-0.2199 |
1.1499 |
0.0000 |
| C6 |
0.0059 |
2.1855 |
0.0000 |
|
2.1851 |
0.0448 |
0.0000 |
| H7 |
-2.1431 |
0.0317 |
0.0000 |
|
0.0699 |
-2.1422 |
0.0000 |
| H8 |
1.1234 |
-2.4408 |
0.0000 |
|
-2.4605 |
1.0797 |
0.0000 |
| H9 |
2.1964 |
0.0895 |
0.0000 |
|
0.0503 |
2.1976 |
0.0000 |
| H10 |
-1.0163 |
2.5794 |
0.0000 |
|
2.5971 |
-0.9702 |
0.0000 |
| H11 |
0.5203 |
2.5770 |
0.8858 |
|
2.5673 |
0.5661 |
0.8858 |
| H12 |
0.5203 |
2.5770 |
-0.8858 |
|
2.5673 |
0.5661 |
-0.8858 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| O1 |
|
1.3634 |
1.3580 |
2.2572 |
2.2456 |
3.7168 |
2.0759 |
2.0713 |
3.2886 |
4.0547 |
4.3131 |
4.3131 |
| C2 |
1.3634 |
| 2.1755 |
1.3632 |
2.2322 |
2.5770 |
1.0808 |
3.1754 |
3.2834 |
2.7325 |
3.2847 |
3.2847 |
| C3 |
1.3580 |
2.1755 |
| 2.2466 |
1.3621 |
3.7098 |
3.1744 |
1.0804 |
2.1904 |
4.3781 |
4.1421 |
4.1421 |
| C4 |
2.2572 |
1.3632 |
2.2466 |
|
1.4517 |
1.5036 |
2.2395 |
3.3186 |
2.2749 |
2.1526 |
2.1556 |
2.1556 |
| C5 |
2.2456 |
2.2322 |
1.3621 |
1.4517 |
| 2.6467 |
3.3048 |
2.2416 |
1.0821 |
3.5257 |
2.9823 |
2.9823 |
| C6 |
3.7168 |
2.5770 |
3.7098 |
1.5036 |
2.6467 |
| 3.0425 |
4.7594 |
3.0318 |
1.0955 |
1.0966 |
1.0966 |
| H7 |
2.0759 |
1.0808 |
3.1744 |
2.2395 |
3.3048 |
3.0425 |
| 4.0967 |
4.3399 |
2.7857 |
3.7890 |
3.7890 |
| H8 |
2.0713 |
3.1754 |
1.0804 |
3.3186 |
2.2416 |
4.7594 |
4.0967 |
| 2.7484 |
5.4572 |
5.1309 |
5.1309 |
| H9 |
3.2886 |
3.2834 |
2.1904 |
2.2749 |
1.0821 |
3.0318 |
4.3399 |
2.7484 |
| 4.0646 |
3.1275 |
3.1275 |
| H10 |
4.0547 |
2.7325 |
4.3781 |
2.1526 |
3.5257 |
1.0955 |
2.7857 |
5.4572 |
4.0646 |
| 1.7737 |
1.7737 |
| H11 |
4.3131 |
3.2847 |
4.1421 |
2.1556 |
2.9823 |
1.0966 |
3.7890 |
5.1309 |
3.1275 |
1.7737 |
| 1.7717 |
| H12 |
4.3131 |
3.2847 |
4.1421 |
2.1556 |
2.9823 |
1.0966 |
3.7890 |
5.1309 |
3.1275 |
1.7737 |
1.7717 |
|
Maximum atom distance is 5.4572Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
111.752 |
|
O1 |
C3 |
C5 |
111.294 |
|
C2 |
O1 |
C3 |
106.149 |
|
C2 |
C4 |
C5 |
104.887 |
|
C2 |
C4 |
C6 |
127.959 |
|
C3 |
C5 |
C4 |
105.918 |
|
C5 |
C4 |
C6 |
127.154 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H7 |
115.790 |
|
O1 |
C3 |
H8 |
115.837 |
|
C3 |
C5 |
H9 |
126.945 |
|
C4 |
C2 |
H7 |
132.458 |
|
C4 |
C5 |
H9 |
127.137 |
|
C4 |
C6 |
H10 |
110.849 |
|
C4 |
C6 |
H11 |
111.027 |
|
C4 |
C6 |
H12 |
111.027 |
|
C5 |
C3 |
H8 |
132.869 |
|
H10 |
C6 |
H11 |
108.022 |
|
H10 |
C6 |
H12 |
108.022 |
|
H11 |
C6 |
H12 |
107.760 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.