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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
PBEPBE/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.6954 |
-1.4738 |
0.0000 |
|
-1.4667 |
-0.7102 |
0.0000 |
| C2 |
-1.0875 |
-0.1559 |
0.0000 |
|
-0.1448 |
-1.0891 |
0.0000 |
| C3 |
0.6758 |
-1.4711 |
0.0000 |
|
-1.4779 |
0.6609 |
0.0000 |
| C4 |
0.0000 |
0.6848 |
0.0000 |
|
0.6847 |
0.0069 |
0.0000 |
| C5 |
1.1517 |
-0.1854 |
0.0000 |
|
-0.1970 |
1.1498 |
0.0000 |
| C6 |
-0.0070 |
2.1858 |
0.0000 |
|
2.1858 |
0.0151 |
0.0000 |
| H7 |
-2.1617 |
0.0141 |
0.0000 |
|
0.0360 |
-2.1614 |
0.0000 |
| H8 |
1.1477 |
-2.4504 |
0.0000 |
|
-2.4619 |
1.1229 |
0.0000 |
| H9 |
2.1990 |
0.1149 |
0.0000 |
|
0.0927 |
2.2001 |
0.0000 |
| H10 |
-1.0355 |
2.5801 |
0.0000 |
|
2.5905 |
-1.0093 |
0.0000 |
| H11 |
0.5077 |
2.5909 |
0.8885 |
|
2.5856 |
0.5339 |
0.8885 |
| H12 |
0.5077 |
2.5909 |
-0.8885 |
|
2.5856 |
0.5339 |
-0.8885 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| O1 |
|
1.3750 |
1.3712 |
2.2678 |
2.2520 |
3.7238 |
2.0890 |
2.0858 |
3.3017 |
4.0681 |
4.3311 |
4.3311 |
| C2 |
1.3750 |
| 2.1998 |
1.3745 |
2.2394 |
2.5790 |
1.0875 |
3.2033 |
3.2977 |
2.7365 |
3.2983 |
3.2983 |
| C3 |
1.3712 |
2.1998 |
| 2.2593 |
1.3710 |
3.7201 |
3.2027 |
1.0870 |
2.1990 |
4.3978 |
4.1614 |
4.1614 |
| C4 |
2.2678 |
1.3745 |
2.2593 |
|
1.4434 |
1.5011 |
2.2633 |
3.3386 |
2.2717 |
2.1598 |
2.1634 |
2.1634 |
| C5 |
2.2520 |
2.2394 |
1.3710 |
1.4434 |
| 2.6392 |
3.3194 |
2.2650 |
1.0895 |
3.5259 |
2.9853 |
2.9853 |
| C6 |
3.7238 |
2.5790 |
3.7201 |
1.5011 |
2.6392 |
| 3.0592 |
4.7778 |
3.0258 |
1.1015 |
1.1038 |
1.1038 |
| H7 |
2.0890 |
1.0875 |
3.2027 |
2.2633 |
3.3194 |
3.0592 |
| 4.1262 |
4.3619 |
2.8023 |
3.8150 |
3.8150 |
| H8 |
2.0858 |
3.2033 |
1.0870 |
3.3386 |
2.2650 |
4.7778 |
4.1262 |
| 2.7724 |
5.4838 |
5.1588 |
5.1588 |
| H9 |
3.3017 |
3.2977 |
2.1990 |
2.2717 |
1.0895 |
3.0258 |
4.3619 |
2.7724 |
| 4.0669 |
3.1274 |
3.1274 |
| H10 |
4.0681 |
2.7365 |
4.3978 |
2.1598 |
3.5259 |
1.1015 |
2.8023 |
5.4838 |
4.0669 |
| 1.7807 |
1.7807 |
| H11 |
4.3311 |
3.2983 |
4.1614 |
2.1634 |
2.9853 |
1.1038 |
3.8150 |
5.1588 |
3.1274 |
1.7807 |
| 1.7770 |
| H12 |
4.3311 |
3.2983 |
4.1614 |
2.1634 |
2.9853 |
1.1038 |
3.8150 |
5.1588 |
3.1274 |
1.7807 |
1.7770 |
|
Maximum atom distance is 5.4838Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
111.130 |
|
O1 |
C3 |
C5 |
110.422 |
|
C2 |
O1 |
C3 |
106.461 |
|
C2 |
C4 |
C5 |
105.226 |
|
C2 |
C4 |
C6 |
127.435 |
|
C3 |
C5 |
C4 |
106.761 |
|
C5 |
C4 |
C6 |
127.339 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H7 |
115.565 |
|
O1 |
C3 |
H8 |
115.619 |
|
C3 |
C5 |
H9 |
126.310 |
|
C4 |
C2 |
H7 |
133.305 |
|
C4 |
C5 |
H9 |
126.929 |
|
C4 |
C6 |
H10 |
111.242 |
|
C4 |
C6 |
H11 |
111.394 |
|
C4 |
C6 |
H12 |
111.394 |
|
C5 |
C3 |
H8 |
133.959 |
|
H10 |
C6 |
H11 |
107.699 |
|
H10 |
C6 |
H12 |
107.699 |
|
H11 |
C6 |
H12 |
107.208 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.