|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.6982 |
-1.4465 |
0.0000 |
|
-1.4351 |
-0.7212 |
0.0000 |
| C2 |
-1.0723 |
-0.1438 |
0.0000 |
|
-0.1266 |
-1.0744 |
0.0000 |
| C3 |
0.6523 |
-1.4587 |
0.0000 |
|
-1.4689 |
0.6289 |
0.0000 |
| C4 |
0.0000 |
0.6730 |
0.0000 |
|
0.6729 |
0.0108 |
0.0000 |
| C5 |
1.1401 |
-0.2042 |
0.0000 |
|
-0.2224 |
1.1367 |
0.0000 |
| C6 |
0.0104 |
2.1672 |
0.0000 |
|
2.1667 |
0.0450 |
0.0000 |
| H7 |
-2.1302 |
0.0401 |
0.0000 |
|
0.0741 |
-2.1293 |
0.0000 |
| H8 |
1.1136 |
-2.4278 |
0.0000 |
|
-2.4453 |
1.0746 |
0.0000 |
| H9 |
2.1774 |
0.0800 |
0.0000 |
|
0.0452 |
2.1784 |
0.0000 |
| H10 |
-1.0028 |
2.5632 |
0.0000 |
|
2.5789 |
-0.9617 |
0.0000 |
| H11 |
0.5221 |
2.5575 |
0.8786 |
|
2.5488 |
0.5629 |
0.8786 |
| H12 |
0.5221 |
2.5575 |
-0.8786 |
|
2.5488 |
0.5629 |
-0.8786 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| O1 |
|
1.3553 |
1.3506 |
2.2315 |
2.2186 |
3.6825 |
2.0641 |
2.0605 |
3.2556 |
4.0212 |
4.2770 |
4.2770 |
| C2 |
1.3553 |
| 2.1687 |
1.3479 |
2.2132 |
2.5520 |
1.0738 |
3.1614 |
3.2574 |
2.7078 |
3.2574 |
3.2574 |
| C3 |
1.3506 |
2.1687 |
| 2.2293 |
1.3460 |
3.6823 |
3.1605 |
1.0733 |
2.1664 |
4.3491 |
4.1132 |
4.1132 |
| C4 |
2.2315 |
1.3479 |
2.2293 |
|
1.4385 |
1.4942 |
2.2222 |
3.2947 |
2.2567 |
2.1397 |
2.1437 |
2.1437 |
| C5 |
2.2186 |
2.2132 |
1.3460 |
1.4385 |
| 2.6267 |
3.2793 |
2.2238 |
1.0756 |
3.5000 |
2.9632 |
2.9632 |
| C6 |
3.6825 |
2.5520 |
3.6823 |
1.4942 |
2.6267 |
| 3.0177 |
4.7256 |
3.0087 |
1.0878 |
1.0891 |
1.0891 |
| H7 |
2.0641 |
1.0738 |
3.1605 |
2.2222 |
3.2793 |
3.0177 |
| 4.0758 |
4.3078 |
2.7635 |
3.7608 |
3.7608 |
| H8 |
2.0605 |
3.1614 |
1.0733 |
3.2947 |
2.2238 |
4.7256 |
4.0758 |
| 2.7242 |
5.4212 |
5.0966 |
5.0966 |
| H9 |
3.2556 |
3.2574 |
2.1664 |
2.2567 |
1.0756 |
3.0087 |
4.3078 |
2.7242 |
| 4.0348 |
3.1064 |
3.1064 |
| H10 |
4.0212 |
2.7078 |
4.3491 |
2.1397 |
3.5000 |
1.0878 |
2.7635 |
5.4212 |
4.0348 |
| 1.7599 |
1.7599 |
| H11 |
4.2770 |
3.2574 |
4.1132 |
2.1437 |
2.9632 |
1.0891 |
3.7608 |
5.0966 |
3.1064 |
1.7599 |
| 1.7572 |
| H12 |
4.2770 |
3.2574 |
4.1132 |
2.1437 |
2.9632 |
1.0891 |
3.7608 |
5.0966 |
3.1064 |
1.7599 |
1.7572 |
|
Maximum atom distance is 5.4212Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
111.276 |
|
O1 |
C3 |
C5 |
110.728 |
|
C2 |
O1 |
C3 |
106.540 |
|
C2 |
C4 |
C5 |
105.125 |
|
C2 |
C4 |
C6 |
127.697 |
|
C3 |
C5 |
C4 |
106.331 |
|
C5 |
C4 |
C6 |
127.178 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H7 |
115.881 |
|
O1 |
C3 |
H8 |
115.968 |
|
C3 |
C5 |
H9 |
126.568 |
|
C4 |
C2 |
H7 |
132.843 |
|
C4 |
C5 |
H9 |
127.101 |
|
C4 |
C6 |
H10 |
110.949 |
|
C4 |
C6 |
H11 |
111.198 |
|
C4 |
C6 |
H12 |
111.198 |
|
C5 |
C3 |
H8 |
133.304 |
|
H10 |
C6 |
H11 |
107.889 |
|
H10 |
C6 |
H12 |
107.889 |
|
H11 |
C6 |
H12 |
107.558 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.