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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, 2,5-dihydro-)
1A1 C2V
1910171554
InChI=1S/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H2 INChIKey=ARGCQEVBJHPOGB-UHFFFAOYSA-N
MP2/LANL2DZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.2384 |
|
1.2365 |
-0.0679 |
0.0000 |
| C2 |
0.0000 |
1.2291 |
0.3672 |
|
0.3666 |
-0.0201 |
1.2291 |
| C3 |
0.0000 |
0.6831 |
-1.0689 |
|
-1.0673 |
0.0586 |
0.6831 |
| C4 |
0.0000 |
-0.6831 |
-1.0689 |
|
-1.0673 |
0.0586 |
-0.6831 |
| C5 |
0.0000 |
-1.2291 |
0.3672 |
|
0.3666 |
-0.0201 |
-1.2291 |
| H6 |
0.9039 |
1.8185 |
0.6035 |
|
0.6521 |
0.8695 |
1.8185 |
| H7 |
-0.9039 |
1.8185 |
0.6035 |
|
0.5530 |
-0.9356 |
1.8185 |
| H8 |
-0.9039 |
-1.8185 |
0.6035 |
|
0.5530 |
-0.9356 |
-1.8185 |
| H9 |
0.9039 |
-1.8185 |
0.6035 |
|
0.6521 |
0.8695 |
-1.8185 |
| H10 |
0.0000 |
1.3281 |
-1.9501 |
|
-1.9472 |
0.1069 |
1.3281 |
| H11 |
0.0000 |
-1.3281 |
-1.9501 |
|
-1.9472 |
0.1069 |
-1.3281 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.5065 |
2.4063 |
2.4063 |
1.5065 |
2.1277 |
2.1277 |
2.1277 |
2.1277 |
3.4540 |
3.4540 |
| C2 |
1.5065 |
|
1.5364 |
2.3914 |
2.4582 |
1.1047 |
1.1047 |
3.1876 |
3.1876 |
2.3194 |
3.4510 |
| C3 |
2.4063 |
1.5364 |
|
1.3662 |
2.3914 |
2.2143 |
2.2143 |
3.1420 |
3.1420 |
1.0920 |
2.1958 |
| C4 |
2.4063 |
2.3914 |
1.3662 |
|
1.5364 |
3.1420 |
3.1420 |
2.2143 |
2.2143 |
2.1958 |
1.0920 |
| C5 |
1.5065 |
2.4582 |
2.3914 |
1.5364 |
| 3.1876 |
3.1876 |
1.1047 |
1.1047 |
3.4510 |
2.3194 |
| H6 |
2.1277 |
1.1047 |
2.2143 |
3.1420 |
3.1876 |
| 1.8078 |
4.0616 |
3.6370 |
2.7529 |
4.1520 |
| H7 |
2.1277 |
1.1047 |
2.2143 |
3.1420 |
3.1876 |
1.8078 |
| 3.6370 |
4.0616 |
2.7529 |
4.1520 |
| H8 |
2.1277 |
3.1876 |
3.1420 |
2.2143 |
1.1047 |
4.0616 |
3.6370 |
| 1.8078 |
4.1520 |
2.7529 |
| H9 |
2.1277 |
3.1876 |
3.1420 |
2.2143 |
1.1047 |
3.6370 |
4.0616 |
1.8078 |
| 4.1520 |
2.7529 |
| H10 |
3.4540 |
2.3194 |
1.0920 |
2.1958 |
3.4510 |
2.7529 |
2.7529 |
4.1520 |
4.1520 |
| 2.6562 |
| H11 |
3.4540 |
3.4510 |
2.1958 |
1.0920 |
2.3194 |
4.1520 |
4.1520 |
2.7529 |
2.7529 |
2.6562 |
|
Maximum atom distance is 4.1520Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
104.513 |
|
O1 |
C5 |
C4 |
104.513 |
|
C2 |
O1 |
C5 |
109.343 |
|
C2 |
C3 |
C4 |
110.816 |
|
C3 |
C4 |
C5 |
110.816 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
108.158 |
|
O1 |
C2 |
H7 |
108.158 |
|
O1 |
C5 |
H8 |
108.158 |
|
O1 |
C5 |
H9 |
108.158 |
|
C2 |
C3 |
H10 |
122.980 |
|
C3 |
C2 |
H6 |
112.926 |
|
C3 |
C2 |
H7 |
112.926 |
|
C3 |
C4 |
H11 |
126.204 |
|
C4 |
C3 |
H10 |
126.204 |
|
C4 |
C5 |
H8 |
112.926 |
|
C4 |
C5 |
H9 |
112.926 |
|
C5 |
C4 |
H11 |
122.980 |
|
H6 |
C2 |
H7 |
109.821 |
|
H8 |
C5 |
H9 |
109.821 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.