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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 C4H4O (Furan)
1A1 C2V
1910171554
InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H INChIKey=YLQBMQCUIZJEEH-UHFFFAOYSA-N
PBEPBE/cc-pVTZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.0000 |
1.1657 |
|
1.1657 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.0971 |
0.3478 |
|
0.3478 |
1.0971 |
0.0000 |
C3 |
0.0000 |
-1.0971 |
0.3478 |
|
0.3478 |
-1.0971 |
0.0000 |
C4 |
0.0000 |
0.7165 |
-0.9625 |
|
-0.9625 |
0.7165 |
0.0000 |
C5 |
0.0000 |
-0.7165 |
-0.9625 |
|
-0.9625 |
-0.7165 |
0.0000 |
H6 |
0.0000 |
2.0576 |
0.8495 |
|
0.8495 |
2.0576 |
0.0000 |
H7 |
0.0000 |
-2.0576 |
0.8495 |
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0.8495 |
-2.0576 |
0.0000 |
H8 |
0.0000 |
1.3758 |
-1.8241 |
|
-1.8241 |
1.3758 |
0.0000 |
H9 |
0.0000 |
-1.3758 |
-1.8241 |
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-1.8241 |
-1.3758 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
O1 |
|
1.3685 |
1.3685 |
2.2456 |
2.2456 |
2.0818 |
2.0818 |
3.2911 |
3.2911 |
C2 |
1.3685 |
| 2.1942 |
1.3644 |
2.2374 |
1.0837 |
3.1944 |
2.1896 |
3.2912 |
C3 |
1.3685 |
2.1942 |
| 2.2374 |
1.3644 |
3.1944 |
1.0837 |
3.2912 |
2.1896 |
C4 |
2.2456 |
1.3644 |
2.2374 |
|
1.4330 |
2.2543 |
3.3135 |
1.0849 |
2.2627 |
C5 |
2.2456 |
2.2374 |
1.3644 |
1.4330 |
| 3.3135 |
2.2543 |
2.2627 |
1.0849 |
H6 |
2.0818 |
1.0837 |
3.1944 |
2.2543 |
3.3135 |
| 4.1153 |
2.7591 |
4.3516 |
H7 |
2.0818 |
3.1944 |
1.0837 |
3.3135 |
2.2543 |
4.1153 |
| 4.3516 |
2.7591 |
H8 |
3.2911 |
2.1896 |
3.2912 |
1.0849 |
2.2627 |
2.7591 |
4.3516 |
| 2.7515 |
H9 |
3.2911 |
3.2912 |
2.1896 |
2.2627 |
1.0849 |
4.3516 |
2.7591 |
2.7515 |
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Maximum atom distance is 4.3516Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
C4 |
110.508 |
|
O1 |
C3 |
C5 |
110.508 |
C2 |
O1 |
C3 |
106.588 |
|
C2 |
C4 |
C5 |
106.198 |
C3 |
C5 |
C4 |
106.198 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
H6 |
115.714 |
|
O1 |
C3 |
H7 |
115.714 |
C2 |
C4 |
H8 |
126.380 |
|
C3 |
C5 |
H9 |
126.380 |
C4 |
C2 |
H6 |
133.778 |
|
C4 |
C5 |
H9 |
127.422 |
C5 |
C3 |
H7 |
133.778 |
|
C5 |
C4 |
H8 |
127.422 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.