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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, 2,3-dihydro-)
1A C1
1910171554
InChI=1S/C4H6O/c1-2-4-5-3-1/h1,3H,2,4H2 INChIKey=JKTCBAGSMQIFNL-UHFFFAOYSA-N
HF/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.3390 |
1.8772 |
0.0005 |
|
0.4728 |
2.2568 |
0.0006 |
| C2 |
0.7430 |
0.9909 |
-0.0001 |
|
0.2250 |
1.2179 |
-0.0001 |
| H3 |
2.1935 |
-0.6262 |
0.0000 |
|
-1.9471 |
1.1885 |
0.0000 |
| C4 |
1.1971 |
-0.2472 |
0.0000 |
|
-0.9931 |
0.7127 |
0.0000 |
| O5 |
0.2033 |
-1.2103 |
-0.0000 |
|
-1.0277 |
-0.6708 |
-0.0000 |
| H6 |
-1.1822 |
1.4809 |
-0.8730 |
|
1.8901 |
0.1344 |
-0.8730 |
| H7 |
-1.1820 |
1.4811 |
0.8729 |
|
1.8902 |
0.1347 |
0.8729 |
| C8 |
-0.7734 |
0.9848 |
-0.0000 |
|
1.2483 |
0.0988 |
-0.0000 |
| H9 |
-1.6239 |
-0.8534 |
-0.8805 |
|
0.4731 |
-1.7725 |
-0.8805 |
| H10 |
-1.6239 |
-0.8535 |
0.8806 |
|
0.4730 |
-1.7725 |
0.8806 |
| C11 |
-1.0913 |
-0.5324 |
0.0001 |
|
0.3481 |
-1.1633 |
0.0001 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
O5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
| H1 |
|
1.0681 |
2.6453 |
2.1292 |
3.2898 |
2.6975 |
2.6969 |
2.2932 |
4.1245 |
4.1243 |
3.4224 |
| C2 |
1.0681 |
| 2.1723 |
1.3187 |
2.2664 |
2.1699 |
2.1699 |
1.5164 |
3.1271 |
3.1272 |
2.3844 |
| H3 |
2.6453 |
2.1723 |
|
1.0661 |
2.0742 |
4.0741 |
4.0740 |
3.3761 |
3.9243 |
3.9243 |
3.2862 |
| C4 |
2.1292 |
1.3187 |
1.0661 |
|
1.3839 |
3.0675 |
3.0675 |
2.3239 |
3.0168 |
3.0168 |
2.3061 |
| O5 |
3.2898 |
2.2664 |
2.0742 |
1.3839 |
| 3.1503 |
3.1504 |
2.4026 |
2.0594 |
2.0595 |
1.4613 |
| H6 |
2.6975 |
2.1699 |
4.0741 |
3.0675 |
3.1503 |
| 1.7459 |
1.0841 |
2.3758 |
2.9529 |
2.1964 |
| H7 |
2.6969 |
2.1699 |
4.0740 |
3.0675 |
3.1504 |
1.7459 |
|
1.0841 |
2.9529 |
2.3761 |
2.1965 |
| C8 |
2.2932 |
1.5164 |
3.3761 |
2.3239 |
2.4026 |
1.0841 |
1.0841 |
| 2.2085 |
2.2087 |
1.5502 |
| H9 |
4.1245 |
3.1271 |
3.9243 |
3.0168 |
2.0594 |
2.3758 |
2.9529 |
2.2085 |
| 1.7611 |
1.0780 |
| H10 |
4.1243 |
3.1272 |
3.9243 |
3.0168 |
2.0595 |
2.9529 |
2.3761 |
2.2087 |
1.7611 |
|
1.0780 |
| C11 |
3.4224 |
2.3844 |
3.2862 |
2.3061 |
1.4613 |
2.1964 |
2.1965 |
1.5502 |
1.0780 |
1.0780 |
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Maximum atom distance is 4.1245Å
between atoms H1 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
O5 |
113.961 |
|
C2 |
C8 |
C11 |
102.063 |
|
C4 |
C2 |
C8 |
109.911 |
|
C4 |
O5 |
C11 |
108.261 |
|
O5 |
C11 |
C8 |
105.804 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
125.943 |
|
H1 |
C2 |
C8 |
124.145 |
|
C2 |
C4 |
H3 |
130.967 |
|
C2 |
C8 |
H6 |
112.037 |
|
C2 |
C8 |
H7 |
112.033 |
|
H3 |
C4 |
O5 |
115.072 |
|
O5 |
C11 |
H9 |
107.430 |
|
O5 |
C11 |
H10 |
107.434 |
|
H6 |
C8 |
H7 |
107.263 |
|
H6 |
C8 |
C11 |
111.752 |
|
H7 |
C8 |
C11 |
111.761 |
|
C8 |
C11 |
H9 |
113.123 |
|
C8 |
C11 |
H10 |
113.132 |
|
H9 |
C11 |
H10 |
109.536 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.