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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/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.7011 |
-1.4528 |
0.0000 |
|
-1.4417 |
-0.7238 |
0.0000 |
| C2 |
-1.0787 |
-0.1448 |
0.0000 |
|
-0.1279 |
-1.0808 |
0.0000 |
| C3 |
0.6539 |
-1.4656 |
0.0000 |
|
-1.4757 |
0.6308 |
0.0000 |
| C4 |
0.0000 |
0.6776 |
0.0000 |
|
0.6775 |
0.0106 |
0.0000 |
| C5 |
1.1433 |
-0.2028 |
0.0000 |
|
-0.2207 |
1.1400 |
0.0000 |
| C6 |
0.0131 |
2.1735 |
0.0000 |
|
2.1730 |
0.0472 |
0.0000 |
| H7 |
-2.1383 |
0.0429 |
0.0000 |
|
0.0764 |
-2.1374 |
0.0000 |
| H8 |
1.1211 |
-2.4348 |
0.0000 |
|
-2.4520 |
1.0828 |
0.0000 |
| H9 |
2.1816 |
0.0838 |
0.0000 |
|
0.0496 |
2.1826 |
0.0000 |
| H10 |
-1.0003 |
2.5741 |
0.0000 |
|
2.5894 |
-0.9598 |
0.0000 |
| H11 |
0.5278 |
2.5646 |
0.8796 |
|
2.5560 |
0.5679 |
0.8796 |
| H12 |
0.5278 |
2.5646 |
-0.8796 |
|
2.5560 |
0.5679 |
-0.8796 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| O1 |
|
1.3615 |
1.3551 |
2.2429 |
2.2281 |
3.6960 |
2.0743 |
2.0700 |
3.2667 |
4.0380 |
4.2923 |
4.2923 |
| C2 |
1.3615 |
| 2.1786 |
1.3564 |
2.2228 |
2.5625 |
1.0761 |
3.1754 |
3.2683 |
2.7200 |
3.2703 |
3.2703 |
| C3 |
1.3551 |
2.1786 |
| 2.2407 |
1.3543 |
3.6951 |
3.1736 |
1.0759 |
2.1759 |
4.3652 |
4.1270 |
4.1270 |
| C4 |
2.2429 |
1.3564 |
2.2407 |
|
1.4430 |
1.4960 |
2.2306 |
3.3081 |
2.2609 |
2.1441 |
2.1478 |
2.1478 |
| C5 |
2.2281 |
2.2228 |
1.3543 |
1.4430 |
| 2.6314 |
3.2908 |
2.2321 |
1.0771 |
3.5080 |
2.9684 |
2.9684 |
| C6 |
3.6960 |
2.5625 |
3.6951 |
1.4960 |
2.6314 |
| 3.0279 |
4.7396 |
3.0115 |
1.0897 |
1.0916 |
1.0916 |
| H7 |
2.0743 |
1.0761 |
3.1736 |
2.2306 |
3.2908 |
3.0279 |
| 4.0942 |
4.3201 |
2.7753 |
3.7737 |
3.7737 |
| H8 |
2.0700 |
3.1754 |
1.0759 |
3.3081 |
2.2321 |
4.7396 |
4.0942 |
| 2.7327 |
5.4396 |
5.1107 |
5.1107 |
| H9 |
3.2667 |
3.2683 |
2.1759 |
2.2609 |
1.0771 |
3.0115 |
4.3201 |
2.7327 |
| 4.0405 |
3.1086 |
3.1086 |
| H10 |
4.0380 |
2.7200 |
4.3652 |
2.1441 |
3.5080 |
1.0897 |
2.7753 |
5.4396 |
4.0405 |
| 1.7632 |
1.7632 |
| H11 |
4.2923 |
3.2703 |
4.1270 |
2.1478 |
2.9684 |
1.0916 |
3.7737 |
5.1107 |
3.1086 |
1.7632 |
| 1.7593 |
| H12 |
4.2923 |
3.2703 |
4.1270 |
2.1478 |
2.9684 |
1.0916 |
3.7737 |
5.1107 |
3.1086 |
1.7632 |
1.7593 |
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Maximum atom distance is 5.4396Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
111.221 |
|
O1 |
C3 |
C5 |
110.646 |
|
C2 |
O1 |
C3 |
106.640 |
|
C2 |
C4 |
C5 |
105.080 |
|
C2 |
C4 |
C6 |
127.824 |
|
C3 |
C5 |
C4 |
106.413 |
|
C5 |
C4 |
C6 |
127.096 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H7 |
116.142 |
|
O1 |
C3 |
H8 |
116.279 |
|
C3 |
C5 |
H9 |
126.617 |
|
C4 |
C2 |
H7 |
132.637 |
|
C4 |
C5 |
H9 |
126.970 |
|
C4 |
C6 |
H10 |
111.065 |
|
C4 |
C6 |
H11 |
111.247 |
|
C4 |
C6 |
H12 |
111.247 |
|
C5 |
C3 |
H8 |
133.075 |
|
H10 |
C6 |
H11 |
107.864 |
|
H10 |
C6 |
H12 |
107.864 |
|
H11 |
C6 |
H12 |
107.382 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.