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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
B3PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.6905 |
-1.4599 |
0.0000 |
|
-1.4668 |
-0.6758 |
0.0000 |
| C2 |
-1.0768 |
-0.1556 |
0.0000 |
|
-0.1664 |
-1.0752 |
0.0000 |
| C3 |
0.6664 |
-1.4615 |
0.0000 |
|
-1.4547 |
0.6811 |
0.0000 |
| C4 |
0.0000 |
0.6784 |
0.0000 |
|
0.6784 |
-0.0068 |
0.0000 |
| C5 |
1.1456 |
-0.1903 |
0.0000 |
|
-0.1788 |
1.1475 |
0.0000 |
| C6 |
-0.0072 |
2.1740 |
0.0000 |
|
2.1739 |
-0.0290 |
0.0000 |
| H7 |
-2.1433 |
0.0168 |
0.0000 |
|
-0.0048 |
-2.1434 |
0.0000 |
| H8 |
1.1339 |
-2.4351 |
0.0000 |
|
-2.4235 |
1.1583 |
0.0000 |
| H9 |
2.1866 |
0.1056 |
0.0000 |
|
0.1276 |
2.1854 |
0.0000 |
| H10 |
-1.0292 |
2.5659 |
0.0000 |
|
2.5554 |
-1.0550 |
0.0000 |
| H11 |
0.5040 |
2.5776 |
0.8826 |
|
2.5826 |
0.4780 |
0.8826 |
| H12 |
0.5040 |
2.5776 |
-0.8826 |
|
2.5826 |
0.4780 |
-0.8826 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| O1 |
|
1.3603 |
1.3570 |
2.2471 |
2.2323 |
3.6976 |
2.0715 |
2.0687 |
3.2755 |
4.0400 |
4.3020 |
4.3020 |
| C2 |
1.3603 |
| 2.1781 |
1.3620 |
2.2227 |
2.5634 |
1.0803 |
3.1754 |
3.2738 |
2.7219 |
3.2785 |
3.2785 |
| C3 |
1.3570 |
2.1781 |
| 2.2413 |
1.3585 |
3.6974 |
3.1749 |
1.0800 |
2.1833 |
4.3698 |
4.1377 |
4.1377 |
| C4 |
2.2471 |
1.3620 |
2.2413 |
|
1.4378 |
1.4956 |
2.2431 |
3.3136 |
2.2604 |
2.1499 |
2.1540 |
2.1540 |
| C5 |
2.2323 |
2.2227 |
1.3585 |
1.4378 |
| 2.6304 |
3.2955 |
2.2448 |
1.0822 |
3.5110 |
2.9753 |
2.9753 |
| C6 |
3.6976 |
2.5634 |
3.6974 |
1.4956 |
2.6304 |
| 3.0360 |
4.7483 |
3.0151 |
1.0946 |
1.0969 |
1.0969 |
| H7 |
2.0715 |
1.0803 |
3.1749 |
2.2431 |
3.2955 |
3.0360 |
| 4.0929 |
4.3308 |
2.7820 |
3.7875 |
3.7875 |
| H8 |
2.0687 |
3.1754 |
1.0800 |
3.3136 |
2.2448 |
4.7483 |
4.0929 |
| 2.7501 |
5.4488 |
5.1286 |
5.1286 |
| H9 |
3.2755 |
3.2738 |
2.1833 |
2.2604 |
1.0822 |
3.0151 |
4.3308 |
2.7501 |
| 4.0490 |
3.1179 |
3.1179 |
| H10 |
4.0400 |
2.7219 |
4.3698 |
2.1499 |
3.5110 |
1.0946 |
2.7820 |
5.4488 |
4.0490 |
| 1.7691 |
1.7691 |
| H11 |
4.3020 |
3.2785 |
4.1377 |
2.1540 |
2.9753 |
1.0969 |
3.7875 |
5.1286 |
3.1179 |
1.7691 |
| 1.7652 |
| H12 |
4.3020 |
3.2785 |
4.1377 |
2.1540 |
2.9753 |
1.0969 |
3.7875 |
5.1286 |
3.1179 |
1.7691 |
1.7652 |
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Maximum atom distance is 5.4488Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
111.263 |
|
O1 |
C3 |
C5 |
110.587 |
|
C2 |
O1 |
C3 |
106.565 |
|
C2 |
C4 |
C5 |
105.067 |
|
C2 |
C4 |
C6 |
127.484 |
|
C3 |
C5 |
C4 |
106.518 |
|
C5 |
C4 |
C6 |
127.449 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H7 |
115.675 |
|
O1 |
C3 |
H8 |
115.719 |
|
C3 |
C5 |
H9 |
126.527 |
|
C4 |
C2 |
H7 |
133.062 |
|
C4 |
C5 |
H9 |
126.955 |
|
C4 |
C6 |
H10 |
111.253 |
|
C4 |
C6 |
H11 |
111.451 |
|
C4 |
C6 |
H12 |
111.451 |
|
C5 |
C3 |
H8 |
133.694 |
|
H10 |
C6 |
H11 |
107.661 |
|
H10 |
C6 |
H12 |
107.661 |
|
H11 |
C6 |
H12 |
107.153 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.