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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
B3LYP/CEP-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
-0.7009 |
-1.4829 |
0.0000 |
|
-1.4737 |
-0.7200 |
0.0000 |
C2 |
-1.0940 |
-0.1650 |
0.0000 |
|
-0.1509 |
-1.0960 |
0.0000 |
C3 |
0.6676 |
-1.4882 |
0.0000 |
|
-1.4967 |
0.6483 |
0.0000 |
C4 |
0.0000 |
0.6939 |
0.0000 |
|
0.6938 |
0.0090 |
0.0000 |
C5 |
1.1688 |
-0.1931 |
0.0000 |
|
-0.2082 |
1.1662 |
0.0000 |
C6 |
-0.0047 |
2.2152 |
0.0000 |
|
2.2151 |
0.0239 |
0.0000 |
H7 |
-2.1687 |
0.0087 |
0.0000 |
|
0.0367 |
-2.1684 |
0.0000 |
H8 |
1.1411 |
-2.4696 |
0.0000 |
|
-2.4841 |
1.1091 |
0.0000 |
H9 |
2.2177 |
0.1011 |
0.0000 |
|
0.0725 |
2.2188 |
0.0000 |
H10 |
-1.0331 |
2.6129 |
0.0000 |
|
2.6260 |
-0.9993 |
0.0000 |
H11 |
0.5119 |
2.6169 |
0.8898 |
|
2.6101 |
0.5456 |
0.8898 |
H12 |
0.5119 |
2.6169 |
-0.8898 |
|
2.6101 |
0.5456 |
-0.8898 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
O1 |
|
1.3752 |
1.3685 |
2.2868 |
2.2714 |
3.7630 |
2.0927 |
2.0896 |
3.3207 |
4.1092 |
4.3670 |
4.3670 |
C2 |
1.3752 |
| 2.2031 |
1.3908 |
2.2629 |
2.6176 |
1.0887 |
3.2104 |
3.3223 |
2.7786 |
3.3331 |
3.3331 |
C3 |
1.3685 |
2.2031 |
| 2.2819 |
1.3887 |
3.7639 |
3.2071 |
1.0896 |
2.2201 |
4.4398 |
4.2033 |
4.2033 |
C4 |
2.2868 |
1.3908 |
2.2819 |
|
1.4673 |
1.5213 |
2.2744 |
3.3629 |
2.2955 |
2.1795 |
2.1799 |
2.1799 |
C5 |
2.2714 |
2.2629 |
1.3887 |
1.4673 |
| 2.6790 |
3.3436 |
2.2766 |
1.0894 |
3.5669 |
3.0198 |
3.0198 |
C6 |
3.7630 |
2.6176 |
3.7639 |
1.5213 |
2.6790 |
| 3.0906 |
4.8228 |
3.0673 |
1.1027 |
1.1045 |
1.1045 |
H7 |
2.0927 |
1.0887 |
3.2071 |
2.2744 |
3.3436 |
3.0906 |
| 4.1348 |
4.3874 |
2.8410 |
3.8445 |
3.8445 |
H8 |
2.0896 |
3.2104 |
1.0896 |
3.3629 |
2.2766 |
4.8228 |
4.1348 |
| 2.7870 |
5.5280 |
5.2019 |
5.2019 |
H9 |
3.3207 |
3.3223 |
2.2201 |
2.2955 |
1.0894 |
3.0673 |
4.3874 |
2.7870 |
| 4.1081 |
3.1671 |
3.1671 |
H10 |
4.1092 |
2.7786 |
4.4398 |
2.1795 |
3.5669 |
1.1027 |
2.8410 |
5.5280 |
4.1081 |
| 1.7829 |
1.7829 |
H11 |
4.3670 |
3.3331 |
4.2033 |
2.1799 |
3.0198 |
1.1045 |
3.8445 |
5.2019 |
3.1671 |
1.7829 |
| 1.7796 |
H12 |
4.3670 |
3.3331 |
4.2033 |
2.1799 |
3.0198 |
1.1045 |
3.8445 |
5.2019 |
3.1671 |
1.7829 |
1.7796 |
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Maximum atom distance is 5.5280Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
C4 |
111.528 |
|
O1 |
C3 |
C5 |
110.934 |
C2 |
O1 |
C3 |
106.832 |
|
C2 |
C4 |
C5 |
104.670 |
C2 |
C4 |
C6 |
127.959 |
|
C3 |
C5 |
C4 |
106.036 |
C5 |
C4 |
C6 |
127.371 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
H7 |
115.790 |
|
O1 |
C3 |
H8 |
115.982 |
C3 |
C5 |
H9 |
126.829 |
|
C4 |
C2 |
H7 |
132.682 |
C4 |
C5 |
H9 |
127.135 |
|
C4 |
C6 |
H10 |
111.320 |
C4 |
C6 |
H11 |
111.238 |
|
C4 |
C6 |
H12 |
111.238 |
C5 |
C3 |
H8 |
133.083 |
|
H10 |
C6 |
H11 |
107.760 |
H10 |
C6 |
H12 |
107.760 |
|
H11 |
C6 |
H12 |
107.336 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.