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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
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.0407 |
-0.2504 |
0.0000 |
|
-0.4303 |
0.9801 |
0.0000 |
| C2 |
0.0000 |
0.6479 |
0.0000 |
|
0.6377 |
0.1144 |
0.0000 |
| C3 |
0.4824 |
-1.5039 |
0.0000 |
|
-1.5654 |
0.2092 |
0.0000 |
| C4 |
-1.1871 |
-0.0167 |
0.0000 |
|
0.1932 |
-1.1714 |
0.0000 |
| C5 |
-0.8720 |
-1.4240 |
0.0000 |
|
-1.2476 |
-1.1099 |
0.0000 |
| C6 |
0.3785 |
2.0900 |
0.0000 |
|
1.9903 |
0.7418 |
0.0000 |
| H7 |
1.1838 |
-2.3271 |
0.0000 |
|
-2.4996 |
0.7541 |
0.0000 |
| H8 |
-2.1729 |
0.4334 |
0.0000 |
|
0.8104 |
-2.0621 |
0.0000 |
| H9 |
-1.5680 |
-2.2542 |
0.0000 |
|
-1.9417 |
-1.9415 |
0.0000 |
| H10 |
-0.5254 |
2.7082 |
0.0000 |
|
2.7584 |
-0.0387 |
0.0000 |
| H11 |
0.9733 |
2.3417 |
0.8870 |
|
2.1329 |
1.3716 |
0.8870 |
| H12 |
0.9733 |
2.3417 |
-0.8870 |
|
2.1329 |
1.3716 |
-0.8870 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| O1 |
|
1.3747 |
1.3722 |
2.2400 |
2.2441 |
2.4323 |
2.0816 |
3.2855 |
3.2894 |
3.3475 |
2.7405 |
2.7405 |
| C2 |
1.3747 |
| 2.2051 |
1.3605 |
2.2479 |
1.4910 |
3.2018 |
2.1834 |
3.2985 |
2.1263 |
2.1454 |
2.1454 |
| C3 |
1.3722 |
2.2051 |
| 2.2358 |
1.3568 |
3.5954 |
1.0815 |
3.2868 |
2.1834 |
4.3310 |
3.9769 |
3.9769 |
| C4 |
2.2400 |
1.3605 |
2.2358 |
|
1.4421 |
2.6248 |
3.3104 |
1.0836 |
2.2696 |
2.8041 |
3.3190 |
3.3190 |
| C5 |
2.2441 |
2.2479 |
1.3568 |
1.4421 |
| 3.7299 |
2.2454 |
2.2676 |
1.0833 |
4.1468 |
4.2863 |
4.2863 |
| C6 |
2.4323 |
1.4910 |
3.5954 |
2.6248 |
3.7299 |
| 4.4899 |
3.0421 |
4.7603 |
1.0951 |
1.0972 |
1.0972 |
| H7 |
2.0816 |
3.2018 |
1.0815 |
3.3104 |
2.2454 |
4.4899 |
| 4.3459 |
2.7527 |
5.3175 |
4.7569 |
4.7569 |
| H8 |
3.2855 |
2.1834 |
3.2868 |
1.0836 |
2.2676 |
3.0421 |
4.3459 |
| 2.7547 |
2.8088 |
3.7850 |
3.7850 |
| H9 |
3.2894 |
3.2985 |
2.1834 |
2.2696 |
1.0833 |
4.7603 |
2.7527 |
2.7547 |
| 5.0707 |
5.3260 |
5.3260 |
| H10 |
3.3475 |
2.1263 |
4.3310 |
2.8041 |
4.1468 |
1.0951 |
5.3175 |
2.8088 |
5.0707 |
| 1.7796 |
1.7796 |
| H11 |
2.7405 |
2.1454 |
3.9769 |
3.3190 |
4.2863 |
1.0972 |
4.7569 |
3.7850 |
5.3260 |
1.7796 |
| 1.7740 |
| H12 |
2.7405 |
2.1454 |
3.9769 |
3.3190 |
4.2863 |
1.0972 |
4.7569 |
3.7850 |
5.3260 |
1.7796 |
1.7740 |
|
Maximum atom distance is 5.3260Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
109.958 |
|
O1 |
C2 |
C6 |
116.093 |
|
O1 |
C3 |
C5 |
110.633 |
|
C2 |
O1 |
C3 |
106.794 |
|
C2 |
C4 |
C5 |
106.623 |
|
C3 |
C5 |
C6 |
73.783 |
|
C4 |
C2 |
C6 |
133.949 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H7 |
115.565 |
|
C2 |
C4 |
H8 |
126.218 |
|
C2 |
C6 |
H10 |
109.663 |
|
C2 |
C6 |
H11 |
111.067 |
|
C2 |
C6 |
H12 |
111.067 |
|
C3 |
C5 |
H9 |
126.601 |
|
C4 |
C5 |
H9 |
127.407 |
|
C5 |
C3 |
H7 |
133.802 |
|
C5 |
C4 |
H8 |
127.159 |
|
H10 |
C6 |
H11 |
108.537 |
|
H10 |
C6 |
H12 |
108.537 |
|
H11 |
C6 |
H12 |
107.889 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.