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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/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.0258 |
-0.2609 |
0.0000 |
|
-0.0817 |
1.0553 |
0.0000 |
| C2 |
0.0000 |
0.6572 |
0.0000 |
|
0.6475 |
-0.1123 |
0.0000 |
| C3 |
0.4716 |
-1.5209 |
0.0000 |
|
-1.4179 |
0.7246 |
0.0000 |
| C4 |
-1.1737 |
-0.0035 |
0.0000 |
|
-0.2041 |
-1.1558 |
0.0000 |
| C5 |
-0.8665 |
-1.4166 |
0.0000 |
|
-1.5438 |
-0.6116 |
0.0000 |
| C6 |
0.3848 |
2.0894 |
0.0000 |
|
2.1245 |
0.0220 |
0.0000 |
| H7 |
1.1515 |
-2.3378 |
0.0000 |
|
-2.1065 |
1.5342 |
0.0000 |
| H8 |
-2.1460 |
0.4360 |
0.0000 |
|
0.0627 |
-2.1889 |
0.0000 |
| H9 |
-1.5674 |
-2.2207 |
0.0000 |
|
-2.4559 |
-1.1647 |
0.0000 |
| H10 |
-0.4972 |
2.7152 |
0.0000 |
|
2.5903 |
-0.9540 |
0.0000 |
| H11 |
0.9776 |
2.3302 |
0.8749 |
|
2.4630 |
0.5648 |
0.8749 |
| H12 |
0.9776 |
2.3302 |
-0.8749 |
|
2.4630 |
0.5648 |
-0.8749 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| O1 |
|
1.3767 |
1.3765 |
2.2146 |
2.2173 |
2.4362 |
2.0807 |
3.2474 |
3.2504 |
3.3432 |
2.7353 |
2.7353 |
| C2 |
1.3767 |
| 2.2285 |
1.3469 |
2.2475 |
1.4831 |
3.2087 |
2.1573 |
3.2770 |
2.1173 |
2.1261 |
2.1261 |
| C3 |
1.3765 |
2.2285 |
| 2.2382 |
1.3422 |
3.6114 |
1.0629 |
3.2682 |
2.1557 |
4.3455 |
3.9815 |
3.9815 |
| C4 |
2.2146 |
1.3469 |
2.2382 |
|
1.4461 |
2.6095 |
3.2948 |
1.0669 |
2.2519 |
2.8016 |
3.2923 |
3.2923 |
| C5 |
2.2173 |
2.2475 |
1.3422 |
1.4461 |
| 3.7226 |
2.2184 |
2.2514 |
1.0667 |
4.1482 |
4.2666 |
4.2666 |
| C6 |
2.4362 |
1.4831 |
3.6114 |
2.6095 |
3.7226 |
| 4.4931 |
3.0230 |
4.7316 |
1.0814 |
1.0838 |
1.0838 |
| H7 |
2.0807 |
3.2087 |
1.0629 |
3.2948 |
2.2184 |
4.4931 |
| 4.3090 |
2.7214 |
5.3152 |
4.7525 |
4.7525 |
| H8 |
3.2474 |
2.1573 |
3.2682 |
1.0669 |
2.2514 |
3.0230 |
4.3090 |
| 2.7189 |
2.8131 |
3.7563 |
3.7563 |
| H9 |
3.2504 |
3.2770 |
2.1557 |
2.2519 |
1.0667 |
4.7316 |
2.7214 |
2.7189 |
| 5.0506 |
5.2870 |
5.2870 |
| H10 |
3.3432 |
2.1173 |
4.3455 |
2.8016 |
4.1482 |
1.0814 |
5.3152 |
2.8131 |
5.0506 |
| 1.7574 |
1.7574 |
| H11 |
2.7353 |
2.1261 |
3.9815 |
3.2923 |
4.2666 |
1.0838 |
4.7525 |
3.7563 |
5.2870 |
1.7574 |
| 1.7497 |
| H12 |
2.7353 |
2.1261 |
3.9815 |
3.2923 |
4.2666 |
1.0838 |
4.7525 |
3.7563 |
5.2870 |
1.7574 |
1.7497 |
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Maximum atom distance is 5.3152Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
108.799 |
|
O1 |
C2 |
C6 |
116.789 |
|
O1 |
C3 |
C5 |
109.286 |
|
C2 |
O1 |
C3 |
108.084 |
|
C2 |
C4 |
C5 |
107.108 |
|
C3 |
C5 |
C6 |
74.816 |
|
C4 |
C2 |
C6 |
134.412 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H7 |
116.486 |
|
C2 |
C4 |
H8 |
126.304 |
|
C2 |
C6 |
H10 |
110.317 |
|
C2 |
C6 |
H11 |
110.882 |
|
C2 |
C6 |
H12 |
110.882 |
|
C3 |
C5 |
H9 |
126.617 |
|
C4 |
C5 |
H9 |
126.659 |
|
C5 |
C3 |
H7 |
134.228 |
|
C5 |
C4 |
H8 |
126.588 |
|
H10 |
C6 |
H11 |
108.511 |
|
H10 |
C6 |
H12 |
108.511 |
|
H11 |
C6 |
H12 |
107.644 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.