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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
BLYP/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.0515 |
-0.2511 |
0.0000 |
|
-0.4222 |
0.9952 |
0.0000 |
| C2 |
0.0000 |
0.6563 |
0.0000 |
|
0.6472 |
0.1090 |
0.0000 |
| C3 |
0.4922 |
-1.5162 |
0.0000 |
|
-1.5769 |
0.2336 |
0.0000 |
| C4 |
-1.1942 |
-0.0265 |
0.0000 |
|
0.1721 |
-1.1821 |
0.0000 |
| C5 |
-0.8758 |
-1.4336 |
0.0000 |
|
-1.2683 |
-1.1017 |
0.0000 |
| C6 |
0.3703 |
2.1066 |
0.0000 |
|
2.0158 |
0.7150 |
0.0000 |
| H7 |
1.1997 |
-2.3394 |
0.0000 |
|
-2.5062 |
0.7946 |
0.0000 |
| H8 |
-2.1852 |
0.4215 |
0.0000 |
|
0.7785 |
-2.0849 |
0.0000 |
| H9 |
-1.5743 |
-2.2669 |
0.0000 |
|
-1.9740 |
-1.9289 |
0.0000 |
| H10 |
-0.5403 |
2.7226 |
0.0000 |
|
2.7745 |
-0.0808 |
0.0000 |
| H11 |
0.9666 |
2.3762 |
0.8886 |
|
2.1827 |
1.3477 |
0.8886 |
| H12 |
0.9666 |
2.3762 |
-0.8886 |
|
2.1827 |
1.3477 |
-0.8886 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| O1 |
|
1.3889 |
1.3832 |
2.2569 |
2.2611 |
2.4541 |
2.0936 |
3.3059 |
3.3103 |
3.3729 |
2.7747 |
2.7747 |
| C2 |
1.3889 |
| 2.2276 |
1.3757 |
2.2659 |
1.4968 |
3.2270 |
2.1978 |
3.3202 |
2.1358 |
2.1638 |
2.1638 |
| C3 |
1.3832 |
2.2276 |
| 2.2502 |
1.3705 |
3.6249 |
1.0854 |
3.3051 |
2.1987 |
4.3628 |
4.0206 |
4.0206 |
| C4 |
2.2569 |
1.3757 |
2.2502 |
|
1.4426 |
2.6454 |
3.3287 |
1.0876 |
2.2724 |
2.8258 |
3.3514 |
3.3514 |
| C5 |
2.2611 |
2.2659 |
1.3705 |
1.4426 |
| 3.7531 |
2.2645 |
2.2707 |
1.0874 |
4.1697 |
4.3241 |
4.3241 |
| C6 |
2.4541 |
1.4968 |
3.6249 |
2.6454 |
3.7531 |
| 4.5227 |
3.0611 |
4.7863 |
1.0994 |
1.1035 |
1.1035 |
| H7 |
2.0936 |
3.2270 |
1.0854 |
3.3287 |
2.2645 |
4.5227 |
| 4.3681 |
2.7749 |
5.3527 |
4.8042 |
4.8042 |
| H8 |
3.3059 |
2.1978 |
3.3051 |
1.0876 |
2.2707 |
3.0611 |
4.3681 |
| 2.7570 |
2.8285 |
3.8137 |
3.8137 |
| H9 |
3.3103 |
3.3202 |
2.1987 |
2.2724 |
1.0874 |
4.7863 |
2.7749 |
2.7570 |
| 5.0955 |
5.3669 |
5.3669 |
| H10 |
3.3729 |
2.1358 |
4.3628 |
2.8258 |
4.1697 |
1.0994 |
5.3527 |
2.8285 |
5.0955 |
| 1.7834 |
1.7834 |
| H11 |
2.7747 |
2.1638 |
4.0206 |
3.3514 |
4.3241 |
1.1035 |
4.8042 |
3.8137 |
5.3669 |
1.7834 |
| 1.7771 |
| H12 |
2.7747 |
2.1638 |
4.0206 |
3.3514 |
4.3241 |
1.1035 |
4.8042 |
3.8137 |
5.3669 |
1.7834 |
1.7771 |
|
Maximum atom distance is 5.3669Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
109.450 |
|
O1 |
C2 |
C6 |
116.468 |
|
O1 |
C3 |
C5 |
110.391 |
|
C2 |
O1 |
C3 |
106.944 |
|
C2 |
C4 |
C5 |
107.005 |
|
C3 |
C5 |
C6 |
74.066 |
|
C4 |
C2 |
C6 |
134.082 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H7 |
115.477 |
|
C2 |
C4 |
H8 |
125.914 |
|
C2 |
C6 |
H10 |
109.753 |
|
C2 |
C6 |
H11 |
111.740 |
|
C2 |
C6 |
H12 |
111.740 |
|
C3 |
C5 |
H9 |
126.514 |
|
C4 |
C5 |
H9 |
127.276 |
|
C5 |
C3 |
H7 |
134.132 |
|
C5 |
C4 |
H8 |
127.081 |
|
H10 |
C6 |
H11 |
108.100 |
|
H10 |
C6 |
H12 |
108.100 |
|
H11 |
C6 |
H12 |
107.259 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.