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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
B3LYPultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.0246 |
2.0892 |
0.0563 |
|
1.3770 |
-1.8755 |
0.0647 |
| C2 |
0.5622 |
1.1117 |
0.0300 |
|
0.7248 |
-1.0131 |
0.0345 |
| H3 |
2.2637 |
-0.2753 |
0.0128 |
|
-1.2925 |
-1.8787 |
0.0185 |
| C4 |
1.2022 |
-0.0579 |
0.0055 |
|
-0.6081 |
-1.0386 |
0.0088 |
| O5 |
0.4054 |
-1.1687 |
-0.0457 |
|
-1.2235 |
0.1819 |
-0.0476 |
| H6 |
-1.3671 |
1.2213 |
-0.9772 |
|
1.7166 |
0.6423 |
-0.9779 |
| H7 |
-1.4868 |
1.3147 |
0.7798 |
|
1.8531 |
0.7117 |
0.7790 |
| C8 |
-0.9271 |
0.8492 |
-0.0412 |
|
1.1821 |
0.4282 |
-0.0416 |
| H9 |
-1.5319 |
-1.1705 |
-0.7616 |
|
-0.3270 |
1.8970 |
-0.7690 |
| H10 |
-1.3695 |
-1.0485 |
1.0051 |
|
-0.2959 |
1.7032 |
0.9985 |
| C11 |
-0.9666 |
-0.6999 |
0.0474 |
|
-0.1726 |
1.1810 |
0.0428 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
O5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
| H1 |
|
1.0817 |
2.6699 |
2.1550 |
3.3178 |
2.7462 |
2.7259 |
2.3144 |
4.2226 |
4.0592 |
3.4269 |
| C2 |
1.0817 |
| 2.1952 |
1.3334 |
2.2870 |
2.1792 |
2.1913 |
1.5140 |
3.1970 |
3.0576 |
2.3705 |
| H3 |
2.6699 |
2.1952 |
|
1.0836 |
2.0628 |
4.0500 |
4.1452 |
3.3836 |
3.9759 |
3.8449 |
3.2582 |
| C4 |
2.1550 |
1.3334 |
1.0836 |
|
1.3681 |
3.0337 |
3.1167 |
2.3149 |
3.0499 |
2.9316 |
2.2622 |
| O5 |
3.3178 |
2.2870 |
2.0628 |
1.3681 |
| 3.1180 |
3.2294 |
2.4182 |
2.0653 |
2.0661 |
1.4528 |
| H6 |
2.7462 |
2.1792 |
4.0500 |
3.0337 |
3.1180 |
| 1.7635 |
1.0992 |
2.4072 |
3.0136 |
2.2139 |
| H7 |
2.7259 |
2.1913 |
4.1452 |
3.1167 |
3.2294 |
1.7635 |
|
1.0972 |
2.9247 |
2.3768 |
2.2058 |
| C8 |
2.3144 |
1.5140 |
3.3836 |
2.3149 |
2.4182 |
1.0992 |
1.0972 |
| 2.2280 |
2.2117 |
1.5521 |
| H9 |
4.2226 |
3.1970 |
3.9759 |
3.0499 |
2.0653 |
2.4072 |
2.9247 |
2.2280 |
| 1.7783 |
1.0934 |
| H10 |
4.0592 |
3.0576 |
3.8449 |
2.9316 |
2.0661 |
3.0136 |
2.3768 |
2.2117 |
1.7783 |
|
1.0960 |
| C11 |
3.4269 |
2.3705 |
3.2582 |
2.2622 |
1.4528 |
2.2139 |
2.2058 |
1.5521 |
1.0934 |
1.0960 |
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Maximum atom distance is 4.2226Å
between atoms H1 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
O5 |
115.682 |
|
C2 |
C8 |
C11 |
101.265 |
|
C4 |
C2 |
C8 |
108.614 |
|
C4 |
O5 |
C11 |
106.592 |
|
O5 |
C11 |
C8 |
107.124 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
126.016 |
|
H1 |
C2 |
C8 |
125.329 |
|
C2 |
C4 |
H3 |
130.242 |
|
C2 |
C8 |
H6 |
112.032 |
|
C2 |
C8 |
H7 |
113.143 |
|
H3 |
C4 |
O5 |
114.074 |
|
O5 |
C11 |
H9 |
107.573 |
|
O5 |
C11 |
H10 |
107.491 |
|
H6 |
C8 |
H7 |
106.818 |
|
H6 |
C8 |
C11 |
112.108 |
|
H7 |
C8 |
C11 |
111.578 |
|
C8 |
C11 |
H9 |
113.608 |
|
C8 |
C11 |
H10 |
112.132 |
|
H9 |
C11 |
H10 |
108.632 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.