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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 (3-Methylfuran)
1A' CS
1910171554
InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3 INChIKey=KJRRQXYWFQKJIP-UHFFFAOYSA-N
BLYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.6984 |
-1.4751 |
0.0000 |
|
-1.4823 |
-0.6831 |
0.0000 |
| C2 |
-1.0872 |
-0.1529 |
0.0000 |
|
-0.1642 |
-1.0856 |
0.0000 |
| C3 |
0.6767 |
-1.4728 |
0.0000 |
|
-1.4657 |
0.6919 |
0.0000 |
| C4 |
0.0000 |
0.6838 |
0.0000 |
|
0.6837 |
-0.0071 |
0.0000 |
| C5 |
1.1538 |
-0.1907 |
0.0000 |
|
-0.1787 |
1.1558 |
0.0000 |
| C6 |
-0.0063 |
2.1901 |
0.0000 |
|
2.1899 |
-0.0290 |
0.0000 |
| H7 |
-2.1581 |
0.0168 |
0.0000 |
|
-0.0056 |
-2.1581 |
0.0000 |
| H8 |
1.1426 |
-2.4514 |
0.0000 |
|
-2.4395 |
1.1680 |
0.0000 |
| H9 |
2.1976 |
0.1095 |
0.0000 |
|
0.1323 |
2.1963 |
0.0000 |
| H10 |
-1.0337 |
2.5842 |
0.0000 |
|
2.5734 |
-1.0605 |
0.0000 |
| H11 |
0.5084 |
2.5984 |
0.8861 |
|
2.6035 |
0.4814 |
0.8861 |
| H12 |
0.5084 |
2.5984 |
-0.8861 |
|
2.6035 |
0.4814 |
-0.8861 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| O1 |
|
1.3782 |
1.3751 |
2.2690 |
2.2540 |
3.7299 |
2.0872 |
2.0839 |
3.3011 |
4.0731 |
4.3399 |
4.3399 |
| C2 |
1.3782 |
| 2.2031 |
1.3719 |
2.2414 |
2.5803 |
1.0842 |
3.2024 |
3.2952 |
2.7376 |
3.3016 |
3.3016 |
| C3 |
1.3751 |
2.2031 |
| 2.2603 |
1.3681 |
3.7261 |
3.2023 |
1.0839 |
2.1947 |
4.4028 |
4.1699 |
4.1699 |
| C4 |
2.2690 |
1.3719 |
2.2603 |
|
1.4477 |
1.5064 |
2.2588 |
3.3369 |
2.2714 |
2.1634 |
2.1701 |
2.1701 |
| C5 |
2.2540 |
2.2414 |
1.3681 |
1.4477 |
| 2.6484 |
3.3184 |
2.2608 |
1.0860 |
3.5335 |
2.9968 |
2.9968 |
| C6 |
3.7299 |
2.5803 |
3.7261 |
1.5064 |
2.6484 |
| 3.0583 |
4.7816 |
3.0309 |
1.1004 |
1.1031 |
1.1031 |
| H7 |
2.0872 |
1.0842 |
3.2023 |
2.2588 |
3.3184 |
3.0583 |
| 4.1215 |
4.3566 |
2.8028 |
3.8157 |
3.8157 |
| H8 |
2.0839 |
3.2024 |
1.0839 |
3.3369 |
2.2608 |
4.7816 |
4.1215 |
| 2.7697 |
5.4858 |
5.1661 |
5.1661 |
| H9 |
3.3011 |
3.2952 |
2.1947 |
2.2714 |
1.0860 |
3.0309 |
4.3566 |
2.7697 |
| 4.0701 |
3.1358 |
3.1358 |
| H10 |
4.0731 |
2.7376 |
4.4028 |
2.1634 |
3.5335 |
1.1004 |
2.8028 |
5.4858 |
4.0701 |
| 1.7786 |
1.7786 |
| H11 |
4.3399 |
3.3016 |
4.1699 |
2.1701 |
2.9968 |
1.1031 |
3.8157 |
5.1661 |
3.1358 |
1.7786 |
| 1.7723 |
| H12 |
4.3399 |
3.3016 |
4.1699 |
2.1701 |
2.9968 |
1.1031 |
3.8157 |
5.1661 |
3.1358 |
1.7786 |
1.7723 |
|
Maximum atom distance is 5.4858Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
111.192 |
|
O1 |
C3 |
C5 |
110.506 |
|
C2 |
O1 |
C3 |
106.293 |
|
C2 |
C4 |
C5 |
105.264 |
|
C2 |
C4 |
C6 |
127.340 |
|
C3 |
C5 |
C4 |
106.744 |
|
C5 |
C4 |
C6 |
127.396 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H7 |
115.393 |
|
O1 |
C3 |
H8 |
115.364 |
|
C3 |
C5 |
H9 |
126.455 |
|
C4 |
C2 |
H7 |
133.414 |
|
C4 |
C5 |
H9 |
126.801 |
|
C4 |
C6 |
H10 |
111.228 |
|
C4 |
C6 |
H11 |
111.603 |
|
C4 |
C6 |
H12 |
111.603 |
|
C5 |
C3 |
H8 |
134.129 |
|
H10 |
C6 |
H11 |
107.641 |
|
H10 |
C6 |
H12 |
107.641 |
|
H11 |
C6 |
H12 |
106.894 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.