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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
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.7019 |
-1.4299 |
0.0000 |
|
-1.4428 |
-0.6750 |
0.0000 |
| C2 |
-1.0664 |
-0.1348 |
0.0000 |
|
-0.1548 |
-1.0637 |
0.0000 |
| C3 |
0.6351 |
-1.4590 |
0.0000 |
|
-1.4469 |
0.6623 |
0.0000 |
| C4 |
0.0000 |
0.6689 |
0.0000 |
|
0.6688 |
-0.0125 |
0.0000 |
| C5 |
1.1361 |
-0.2222 |
0.0000 |
|
-0.2009 |
1.1401 |
0.0000 |
| C6 |
0.0240 |
2.1637 |
0.0000 |
|
2.1638 |
-0.0165 |
0.0000 |
| H7 |
-2.1149 |
0.0620 |
0.0000 |
|
0.0225 |
-2.1157 |
0.0000 |
| H8 |
1.0904 |
-2.4235 |
0.0000 |
|
-2.4027 |
1.1356 |
0.0000 |
| H9 |
2.1705 |
0.0455 |
0.0000 |
|
0.0861 |
2.1693 |
0.0000 |
| H10 |
-0.9803 |
2.5665 |
0.0000 |
|
2.5477 |
-1.0281 |
0.0000 |
| H11 |
0.5380 |
2.5450 |
0.8748 |
|
2.5546 |
0.4903 |
0.8748 |
| H12 |
0.5380 |
2.5450 |
-0.8748 |
|
2.5546 |
0.4903 |
-0.8748 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| O1 |
|
1.3454 |
1.3373 |
2.2131 |
2.1993 |
3.6662 |
2.0549 |
2.0493 |
3.2291 |
4.0061 |
4.2547 |
4.2547 |
| C2 |
1.3454 |
| 2.1561 |
1.3354 |
2.2043 |
2.5440 |
1.0668 |
3.1448 |
3.2420 |
2.7027 |
3.2436 |
3.2436 |
| C3 |
1.3373 |
2.1561 |
| 2.2207 |
1.3345 |
3.6739 |
3.1426 |
1.0666 |
2.1496 |
4.3376 |
4.0996 |
4.0996 |
| C4 |
2.2131 |
1.3354 |
2.2207 |
|
1.4439 |
1.4950 |
2.2002 |
3.2791 |
2.2583 |
2.1359 |
2.1387 |
2.1387 |
| C5 |
2.1993 |
2.2043 |
1.3345 |
1.4439 |
| 2.6323 |
3.2634 |
2.2018 |
1.0685 |
3.5009 |
2.9631 |
2.9631 |
| C6 |
3.6662 |
2.5440 |
3.6739 |
1.4950 |
2.6323 |
| 2.9986 |
4.7095 |
3.0157 |
1.0821 |
1.0839 |
1.0839 |
| H7 |
2.0549 |
1.0668 |
3.1426 |
2.2002 |
3.2634 |
2.9986 |
| 4.0561 |
4.2854 |
2.7495 |
3.7374 |
3.7374 |
| H8 |
2.0493 |
3.1448 |
1.0666 |
3.2791 |
2.2018 |
4.7095 |
4.0561 |
| 2.6949 |
5.4026 |
5.0751 |
5.0751 |
| H9 |
3.2291 |
3.2420 |
2.1496 |
2.2583 |
1.0685 |
3.0157 |
4.2854 |
2.6949 |
| 4.0353 |
3.1109 |
3.1109 |
| H10 |
4.0061 |
2.7027 |
4.3376 |
2.1359 |
3.5009 |
1.0821 |
2.7495 |
5.4026 |
4.0353 |
| 1.7524 |
1.7524 |
| H11 |
4.2547 |
3.2436 |
4.0996 |
2.1387 |
2.9631 |
1.0839 |
3.7374 |
5.0751 |
3.1109 |
1.7524 |
| 1.7495 |
| H12 |
4.2547 |
3.2436 |
4.0996 |
2.1387 |
2.9631 |
1.0839 |
3.7374 |
5.0751 |
3.1109 |
1.7524 |
1.7495 |
|
Maximum atom distance is 5.4026Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
111.283 |
|
O1 |
C3 |
C5 |
110.805 |
|
C2 |
O1 |
C3 |
106.969 |
|
C2 |
C4 |
C5 |
104.888 |
|
C2 |
C4 |
C6 |
127.924 |
|
C3 |
C5 |
C4 |
106.056 |
|
C5 |
C4 |
C6 |
127.188 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H7 |
116.357 |
|
O1 |
C3 |
H8 |
116.516 |
|
C3 |
C5 |
H9 |
126.559 |
|
C4 |
C2 |
H7 |
132.360 |
|
C4 |
C5 |
H9 |
127.386 |
|
C4 |
C6 |
H10 |
110.937 |
|
C4 |
C6 |
H11 |
111.060 |
|
C4 |
C6 |
H12 |
111.060 |
|
C5 |
C3 |
H8 |
132.680 |
|
H10 |
C6 |
H11 |
108.010 |
|
H10 |
C6 |
H12 |
108.010 |
|
H11 |
C6 |
H12 |
107.621 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.