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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
PBE1PBE/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.0588 |
-0.2486 |
0.0000 |
|
-0.0815 |
1.0846 |
0.0000 |
| C2 |
0.0000 |
0.6603 |
0.0000 |
|
0.6523 |
-0.1023 |
0.0000 |
| C3 |
0.4941 |
-1.5246 |
0.0000 |
|
-1.4296 |
0.7245 |
0.0000 |
| C4 |
-1.1798 |
-0.0218 |
0.0000 |
|
-0.2045 |
-1.1622 |
0.0000 |
| C5 |
-0.8616 |
-1.4283 |
0.0000 |
|
-1.5446 |
-0.6298 |
0.0000 |
| C6 |
0.3434 |
2.1038 |
0.0000 |
|
2.1316 |
0.0131 |
0.0000 |
| H7 |
1.1864 |
-2.3468 |
0.0000 |
|
-2.1345 |
1.5359 |
0.0000 |
| H8 |
-2.1649 |
0.4143 |
0.0000 |
|
0.0737 |
-2.2029 |
0.0000 |
| H9 |
-1.5630 |
-2.2458 |
0.0000 |
|
-2.4610 |
-1.1960 |
0.0000 |
| H10 |
-0.5732 |
2.6998 |
0.0000 |
|
2.5783 |
-0.9848 |
0.0000 |
| H11 |
0.9338 |
2.3657 |
0.8864 |
|
2.4819 |
0.5558 |
0.8864 |
| H12 |
0.9338 |
2.3657 |
-0.8864 |
|
2.4819 |
0.5558 |
-0.8864 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| O1 |
|
1.3954 |
1.3954 |
2.2501 |
2.2538 |
2.4588 |
2.1021 |
3.2912 |
3.2959 |
3.3700 |
2.7634 |
2.7634 |
| C2 |
1.3954 |
| 2.2401 |
1.3628 |
2.2593 |
1.4839 |
3.2327 |
2.1788 |
3.2998 |
2.1186 |
2.1369 |
2.1369 |
| C3 |
1.3954 |
2.2401 |
| 2.2495 |
1.3591 |
3.6316 |
1.0748 |
3.2909 |
2.1799 |
4.3572 |
4.0142 |
4.0142 |
| C4 |
2.2501 |
1.3628 |
2.2495 |
|
1.4420 |
2.6151 |
3.3173 |
1.0773 |
2.2568 |
2.7884 |
3.3096 |
3.3096 |
| C5 |
2.2538 |
2.2593 |
1.3591 |
1.4420 |
| 3.7320 |
2.2446 |
2.2569 |
1.0772 |
4.1381 |
4.2899 |
4.2899 |
| C6 |
2.4588 |
1.4839 |
3.6316 |
2.6151 |
3.7320 |
| 4.5298 |
3.0242 |
4.7491 |
1.0933 |
1.0968 |
1.0968 |
| H7 |
2.1021 |
3.2327 |
1.0748 |
3.3173 |
2.2446 |
4.5298 |
| 4.3422 |
2.7513 |
5.3446 |
4.8018 |
4.8018 |
| H8 |
3.2912 |
2.1788 |
3.2909 |
1.0773 |
2.2569 |
3.0242 |
4.3422 |
| 2.7274 |
2.7851 |
3.7677 |
3.7677 |
| H9 |
3.2959 |
3.2998 |
2.1799 |
2.2568 |
1.0772 |
4.7491 |
2.7513 |
2.7274 |
| 5.0437 |
5.3185 |
5.3185 |
| H10 |
3.3700 |
2.1186 |
4.3572 |
2.7884 |
4.1381 |
1.0933 |
5.3446 |
2.7851 |
5.0437 |
| 1.7800 |
1.7800 |
| H11 |
2.7634 |
2.1369 |
4.0142 |
3.3096 |
4.2899 |
1.0968 |
4.8018 |
3.7677 |
5.3185 |
1.7800 |
| 1.7729 |
| H12 |
2.7634 |
2.1369 |
4.0142 |
3.3096 |
4.2899 |
1.0968 |
4.8018 |
3.7677 |
5.3185 |
1.7800 |
1.7729 |
|
Maximum atom distance is 5.3446Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
109.324 |
|
O1 |
C2 |
C6 |
117.262 |
|
O1 |
C3 |
C5 |
109.807 |
|
C2 |
O1 |
C3 |
106.768 |
|
C2 |
C4 |
C5 |
107.286 |
|
C3 |
C5 |
C6 |
75.229 |
|
C4 |
C2 |
C6 |
133.415 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H7 |
116.026 |
|
C2 |
C4 |
H8 |
126.082 |
|
C2 |
C6 |
H10 |
109.651 |
|
C2 |
C6 |
H11 |
110.907 |
|
C2 |
C6 |
H12 |
110.907 |
|
C3 |
C5 |
H9 |
126.560 |
|
C4 |
C5 |
H9 |
126.625 |
|
C5 |
C3 |
H7 |
134.167 |
|
C5 |
C4 |
H8 |
126.632 |
|
H10 |
C6 |
H11 |
108.733 |
|
H10 |
C6 |
H12 |
108.733 |
|
H11 |
C6 |
H12 |
107.843 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.