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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 (2-methylfuran)
1A' CS
1910171554
InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3 INChIKey=VQKFNUFAXTZWDK-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 |
1.0207 |
-0.2454 |
0.0000 |
|
-0.0723 |
1.0473 |
0.0000 |
| C2 |
0.0000 |
0.6381 |
0.0000 |
|
0.6293 |
-0.1060 |
0.0000 |
| C3 |
0.4899 |
-1.4870 |
0.0000 |
|
-1.3849 |
0.7301 |
0.0000 |
| C4 |
-1.1758 |
-0.0174 |
0.0000 |
|
-0.2126 |
-1.1566 |
0.0000 |
| C5 |
-0.8504 |
-1.4265 |
0.0000 |
|
-1.5480 |
-0.6015 |
0.0000 |
| C6 |
0.3636 |
2.0831 |
0.0000 |
|
2.1146 |
0.0124 |
0.0000 |
| H7 |
1.1851 |
-2.3051 |
0.0000 |
|
-2.0762 |
1.5516 |
0.0000 |
| H8 |
-2.1535 |
0.4312 |
0.0000 |
|
0.0673 |
-2.1952 |
0.0000 |
| H9 |
-1.5286 |
-2.2614 |
0.0000 |
|
-2.4839 |
-1.1316 |
0.0000 |
| H10 |
-0.5393 |
2.6890 |
0.0000 |
|
2.5620 |
-0.9787 |
0.0000 |
| H11 |
0.9533 |
2.3335 |
0.8825 |
|
2.4595 |
0.5523 |
0.8825 |
| H12 |
0.9533 |
2.3335 |
-0.8825 |
|
2.4595 |
0.5523 |
-0.8825 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| O1 |
|
1.3500 |
1.3503 |
2.2083 |
2.2127 |
2.4194 |
2.0663 |
3.2454 |
3.2501 |
3.3233 |
2.7265 |
2.7265 |
| C2 |
1.3500 |
| 2.1808 |
1.3462 |
2.2329 |
1.4900 |
3.1729 |
2.1634 |
3.2778 |
2.1206 |
2.1358 |
2.1358 |
| C3 |
1.3503 |
2.1808 |
| 2.2212 |
1.3416 |
3.5723 |
1.0737 |
3.2659 |
2.1619 |
4.3009 |
3.9483 |
3.9483 |
| C4 |
2.2083 |
1.3462 |
2.2212 |
|
1.4462 |
2.6043 |
3.2875 |
1.0756 |
2.2715 |
2.7803 |
3.2922 |
3.2922 |
| C5 |
2.2127 |
2.2329 |
1.3416 |
1.4462 |
| 3.7136 |
2.2170 |
2.2691 |
1.0756 |
4.1272 |
4.2626 |
4.2626 |
| C6 |
2.4194 |
1.4900 |
3.5723 |
2.6043 |
3.7136 |
| 4.4645 |
3.0108 |
4.7387 |
1.0874 |
1.0905 |
1.0905 |
| H7 |
2.0663 |
3.1729 |
1.0737 |
3.2875 |
2.2170 |
4.4645 |
| 4.3166 |
2.7140 |
5.2835 |
4.7275 |
4.7275 |
| H8 |
3.2454 |
2.1634 |
3.2659 |
1.0756 |
2.2691 |
3.0108 |
4.3166 |
| 2.7641 |
2.7755 |
3.7483 |
3.7483 |
| H9 |
3.2501 |
3.2778 |
2.1619 |
2.2715 |
1.0756 |
4.7387 |
2.7140 |
2.7641 |
| 5.0483 |
5.2964 |
5.2964 |
| H10 |
3.3233 |
2.1206 |
4.3009 |
2.7803 |
4.1272 |
1.0874 |
5.2835 |
2.7755 |
5.0483 |
| 1.7701 |
1.7701 |
| H11 |
2.7265 |
2.1358 |
3.9483 |
3.2922 |
4.2626 |
1.0905 |
4.7275 |
3.7483 |
5.2964 |
1.7701 |
| 1.7650 |
| H12 |
2.7265 |
2.1358 |
3.9483 |
3.2922 |
4.2626 |
1.0905 |
4.7275 |
3.7483 |
5.2964 |
1.7701 |
1.7650 |
|
Maximum atom distance is 5.2964Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
109.979 |
|
O1 |
C2 |
C6 |
116.753 |
|
O1 |
C3 |
C5 |
110.566 |
|
C2 |
O1 |
C3 |
107.730 |
|
C2 |
C4 |
C5 |
106.136 |
|
C3 |
C5 |
C6 |
73.502 |
|
C4 |
C2 |
C6 |
133.268 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H7 |
116.495 |
|
C2 |
C4 |
H8 |
126.210 |
|
C2 |
C6 |
H10 |
109.735 |
|
C2 |
C6 |
H11 |
110.769 |
|
C2 |
C6 |
H12 |
110.769 |
|
C3 |
C5 |
H9 |
126.506 |
|
C4 |
C5 |
H9 |
127.905 |
|
C5 |
C3 |
H7 |
132.938 |
|
C5 |
C4 |
H8 |
127.654 |
|
H10 |
C6 |
H11 |
108.729 |
|
H10 |
C6 |
H12 |
108.729 |
|
H11 |
C6 |
H12 |
108.049 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.