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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C4H6O (Furan, 2,5-dihydro-)
1A1 C2V
1910171554
InChI=1S/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H2 INChIKey=ARGCQEVBJHPOGB-UHFFFAOYSA-N
LSDA/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.1755 |
|
1.1755 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1573 |
0.3693 |
|
0.3693 |
1.1573 |
0.0000 |
| C3 |
0.0000 |
0.6660 |
-1.0337 |
|
-1.0337 |
0.6660 |
0.0000 |
| C4 |
0.0000 |
-0.6660 |
-1.0337 |
|
-1.0337 |
-0.6660 |
0.0000 |
| C5 |
0.0000 |
-1.1573 |
0.3693 |
|
0.3693 |
-1.1573 |
0.0000 |
| H6 |
0.8918 |
1.7857 |
0.5959 |
|
0.5959 |
1.7857 |
0.8918 |
| H7 |
-0.8918 |
1.7857 |
0.5959 |
|
0.5959 |
1.7857 |
-0.8918 |
| H8 |
-0.8918 |
-1.7857 |
0.5959 |
|
0.5959 |
-1.7857 |
-0.8918 |
| H9 |
0.8918 |
-1.7857 |
0.5959 |
|
0.5959 |
-1.7857 |
0.8918 |
| H10 |
0.0000 |
1.3237 |
-1.9074 |
|
-1.9074 |
1.3237 |
0.0000 |
| H11 |
0.0000 |
-1.3237 |
-1.9074 |
|
-1.9074 |
-1.3237 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.4104 |
2.3074 |
2.3074 |
1.4104 |
2.0784 |
2.0784 |
2.0784 |
2.0784 |
3.3551 |
3.3551 |
| C2 |
1.4104 |
|
1.4866 |
2.3007 |
2.3146 |
1.1142 |
1.1142 |
3.0834 |
3.0834 |
2.2829 |
3.3674 |
| C3 |
2.3074 |
1.4866 |
|
1.3320 |
2.3007 |
2.1690 |
2.1690 |
3.0760 |
3.0760 |
1.0936 |
2.1731 |
| C4 |
2.3074 |
2.3007 |
1.3320 |
|
1.4866 |
3.0760 |
3.0760 |
2.1690 |
2.1690 |
2.1731 |
1.0936 |
| C5 |
1.4104 |
2.3146 |
2.3007 |
1.4866 |
| 3.0834 |
3.0834 |
1.1142 |
1.1142 |
3.3674 |
2.2829 |
| H6 |
2.0784 |
1.1142 |
2.1690 |
3.0760 |
3.0834 |
| 1.7836 |
3.9919 |
3.5713 |
2.6973 |
4.0903 |
| H7 |
2.0784 |
1.1142 |
2.1690 |
3.0760 |
3.0834 |
1.7836 |
| 3.5713 |
3.9919 |
2.6973 |
4.0903 |
| H8 |
2.0784 |
3.0834 |
3.0760 |
2.1690 |
1.1142 |
3.9919 |
3.5713 |
| 1.7836 |
4.0903 |
2.6973 |
| H9 |
2.0784 |
3.0834 |
3.0760 |
2.1690 |
1.1142 |
3.5713 |
3.9919 |
1.7836 |
| 4.0903 |
2.6973 |
| H10 |
3.3551 |
2.2829 |
1.0936 |
2.1731 |
3.3674 |
2.6973 |
2.6973 |
4.0903 |
4.0903 |
| 2.6474 |
| H11 |
3.3551 |
3.3674 |
2.1731 |
1.0936 |
2.2829 |
4.0903 |
4.0903 |
2.6973 |
2.6973 |
2.6474 |
|
Maximum atom distance is 4.0903Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
105.561 |
|
O1 |
C5 |
C4 |
105.561 |
|
C2 |
O1 |
C5 |
110.282 |
|
C2 |
C3 |
C4 |
109.298 |
|
C3 |
C4 |
C5 |
109.298 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
110.275 |
|
O1 |
C2 |
H7 |
110.275 |
|
O1 |
C5 |
H8 |
110.275 |
|
O1 |
C5 |
H9 |
110.275 |
|
C2 |
C3 |
H10 |
123.730 |
|
C3 |
C2 |
H6 |
112.229 |
|
C3 |
C2 |
H7 |
112.229 |
|
C3 |
C4 |
H11 |
126.972 |
|
C4 |
C3 |
H10 |
126.972 |
|
C4 |
C5 |
H8 |
112.229 |
|
C4 |
C5 |
H9 |
112.229 |
|
C5 |
C4 |
H11 |
123.730 |
|
H6 |
C2 |
H7 |
106.332 |
|
H8 |
C5 |
H9 |
106.332 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.