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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
BLYP/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 |
1.2056 |
|
1.2056 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1831 |
0.3704 |
|
0.3704 |
1.1831 |
0.0000 |
| C3 |
0.0000 |
0.6709 |
-1.0528 |
|
-1.0528 |
0.6709 |
0.0000 |
| C4 |
0.0000 |
-0.6709 |
-1.0528 |
|
-1.0528 |
-0.6709 |
0.0000 |
| C5 |
0.0000 |
-1.1831 |
0.3704 |
|
0.3704 |
-1.1831 |
0.0000 |
| H6 |
0.8925 |
1.8045 |
0.5985 |
|
0.5985 |
1.8045 |
0.8925 |
| H7 |
-0.8925 |
1.8045 |
0.5985 |
|
0.5985 |
1.8045 |
-0.8925 |
| H8 |
-0.8925 |
-1.8045 |
0.5985 |
|
0.5985 |
-1.8045 |
-0.8925 |
| H9 |
0.8925 |
-1.8045 |
0.5985 |
|
0.5985 |
-1.8045 |
0.8925 |
| H10 |
0.0000 |
1.3266 |
-1.9252 |
|
-1.9252 |
1.3266 |
0.0000 |
| H11 |
0.0000 |
-1.3266 |
-1.9252 |
|
-1.9252 |
-1.3266 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.4483 |
2.3560 |
2.3560 |
1.4483 |
2.1027 |
2.1027 |
2.1027 |
2.1027 |
3.4003 |
3.4003 |
| C2 |
1.4483 |
|
1.5125 |
2.3373 |
2.3663 |
1.1112 |
1.1112 |
3.1264 |
3.1264 |
2.3000 |
3.4012 |
| C3 |
2.3560 |
1.5125 |
|
1.3419 |
2.3373 |
2.1928 |
2.1928 |
3.1066 |
3.1066 |
1.0913 |
2.1798 |
| C4 |
2.3560 |
2.3373 |
1.3419 |
|
1.5125 |
3.1066 |
3.1066 |
2.1928 |
2.1928 |
2.1798 |
1.0913 |
| C5 |
1.4483 |
2.3663 |
2.3373 |
1.5125 |
| 3.1264 |
3.1264 |
1.1112 |
1.1112 |
3.4012 |
2.3000 |
| H6 |
2.1027 |
1.1112 |
2.1928 |
3.1066 |
3.1264 |
| 1.7850 |
4.0263 |
3.6090 |
2.7192 |
4.1194 |
| H7 |
2.1027 |
1.1112 |
2.1928 |
3.1066 |
3.1264 |
1.7850 |
| 3.6090 |
4.0263 |
2.7192 |
4.1194 |
| H8 |
2.1027 |
3.1264 |
3.1066 |
2.1928 |
1.1112 |
4.0263 |
3.6090 |
| 1.7850 |
4.1194 |
2.7192 |
| H9 |
2.1027 |
3.1264 |
3.1066 |
2.1928 |
1.1112 |
3.6090 |
4.0263 |
1.7850 |
| 4.1194 |
2.7192 |
| H10 |
3.4003 |
2.3000 |
1.0913 |
2.1798 |
3.4012 |
2.7192 |
2.7192 |
4.1194 |
4.1194 |
| 2.6532 |
| H11 |
3.4003 |
3.4012 |
2.1798 |
1.0913 |
2.3000 |
4.1194 |
4.1194 |
2.7192 |
2.7192 |
2.6532 |
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Maximum atom distance is 4.1194Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
105.427 |
|
O1 |
C5 |
C4 |
105.427 |
|
C2 |
O1 |
C5 |
109.558 |
|
C2 |
C3 |
C4 |
109.794 |
|
C3 |
C4 |
C5 |
109.794 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
109.779 |
|
O1 |
C2 |
H7 |
109.779 |
|
O1 |
C5 |
H8 |
109.779 |
|
O1 |
C5 |
H9 |
109.779 |
|
C2 |
C3 |
H10 |
123.278 |
|
C3 |
C2 |
H6 |
112.493 |
|
C3 |
C2 |
H7 |
112.493 |
|
C3 |
C4 |
H11 |
126.928 |
|
C4 |
C3 |
H10 |
126.928 |
|
C4 |
C5 |
H8 |
112.493 |
|
C4 |
C5 |
H9 |
112.493 |
|
C5 |
C4 |
H11 |
123.278 |
|
H6 |
C2 |
H7 |
106.875 |
|
H8 |
C5 |
H9 |
106.875 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.