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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 C4H6O (Furan, 2,3-dihydro-)
1A C1
1910171554
InChI=1S/C4H6O/c1-2-4-5-3-1/h1,3H,2,4H2 INChIKey=JKTCBAGSMQIFNL-UHFFFAOYSA-N
B3LYP/CEP-121G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.1708 |
2.0443 |
0.0418 |
|
1.1361 |
-2.0632 |
0.0660 |
| C2 |
0.6600 |
1.0895 |
0.0214 |
|
0.5868 |
-1.1303 |
0.0346 |
| H3 |
2.2989 |
-0.4075 |
0.0101 |
|
-1.5445 |
-1.7507 |
0.0228 |
| C4 |
1.2537 |
-0.1249 |
0.0047 |
|
-0.7591 |
-1.0055 |
0.0124 |
| O5 |
0.3595 |
-1.2184 |
-0.0348 |
|
-1.2273 |
0.3268 |
-0.0419 |
| H6 |
-1.2901 |
1.3365 |
-0.9532 |
|
1.8157 |
0.3965 |
-0.9515 |
| H7 |
-1.3691 |
1.4110 |
0.8137 |
|
1.9148 |
0.4428 |
0.8153 |
| C8 |
-0.8652 |
0.9181 |
-0.0290 |
|
1.2343 |
0.2607 |
-0.0277 |
| H9 |
-1.5878 |
-1.0593 |
-0.8066 |
|
-0.0755 |
1.8990 |
-0.8259 |
| H10 |
-1.4664 |
-0.9828 |
0.9779 |
|
-0.0791 |
1.7734 |
0.9599 |
| C11 |
-1.0267 |
-0.6407 |
0.0342 |
|
-0.0128 |
1.2104 |
0.0220 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
O5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
| H1 |
|
1.0830 |
2.6991 |
2.1711 |
3.3630 |
2.7472 |
2.7291 |
2.3279 |
4.2382 |
4.1225 |
3.4697 |
| C2 |
1.0830 |
| 2.2198 |
1.3519 |
2.3281 |
2.1941 |
2.2018 |
1.5357 |
3.2180 |
3.1195 |
2.4164 |
| H3 |
2.6991 |
2.2198 |
|
1.0828 |
2.1026 |
4.1050 |
4.1721 |
3.4308 |
4.0247 |
3.9300 |
3.3339 |
| C4 |
2.1711 |
1.3519 |
1.0828 |
|
1.4132 |
3.0862 |
3.1452 |
2.3620 |
3.0993 |
3.0137 |
2.3382 |
| O5 |
3.3630 |
2.3281 |
2.1026 |
1.4132 |
| 3.1768 |
3.2591 |
2.4626 |
2.1007 |
2.1012 |
1.5033 |
| H6 |
2.7472 |
2.1941 |
4.1050 |
3.0862 |
3.1768 |
| 1.7703 |
1.0999 |
2.4186 |
3.0231 |
2.2257 |
| H7 |
2.7291 |
2.2018 |
4.1721 |
3.1452 |
3.2591 |
1.7703 |
|
1.0986 |
2.9623 |
2.4014 |
2.2213 |
| C8 |
2.3279 |
1.5357 |
3.4308 |
2.3620 |
2.4626 |
1.0999 |
1.0986 |
| 2.2442 |
2.2335 |
1.5684 |
| H9 |
4.2382 |
3.2180 |
4.0247 |
3.0993 |
2.1007 |
2.4186 |
2.9623 |
2.2442 |
| 1.7902 |
1.0940 |
| H10 |
4.1225 |
3.1195 |
3.9300 |
3.0137 |
2.1012 |
3.0231 |
2.4014 |
2.2335 |
1.7902 |
|
1.0959 |
| C11 |
3.4697 |
2.4164 |
3.3339 |
2.3382 |
1.5033 |
2.2257 |
2.2213 |
1.5684 |
1.0940 |
1.0959 |
|
Maximum atom distance is 4.2382Å
between atoms H1 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
O5 |
114.681 |
|
C2 |
C8 |
C11 |
102.234 |
|
C4 |
C2 |
C8 |
109.602 |
|
C4 |
O5 |
C11 |
106.549 |
|
O5 |
C11 |
C8 |
106.567 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
125.804 |
|
H1 |
C2 |
C8 |
124.577 |
|
C2 |
C4 |
H3 |
131.179 |
|
C2 |
C8 |
H6 |
111.641 |
|
C2 |
C8 |
H7 |
112.345 |
|
H3 |
C4 |
O5 |
114.139 |
|
O5 |
C11 |
H9 |
106.898 |
|
O5 |
C11 |
H10 |
106.830 |
|
H6 |
C8 |
H7 |
107.259 |
|
H6 |
C8 |
C11 |
111.849 |
|
H7 |
C8 |
C11 |
111.581 |
|
C8 |
C11 |
H9 |
113.707 |
|
C8 |
C11 |
H10 |
112.721 |
|
H9 |
C11 |
H10 |
109.668 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.