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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 C5H4O2 (furfural)
1A' OCCO trans
1910171554
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H INChIKey=HYBBIBNJHNGZAN-UHFFFAOYSA-N
BLYP/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.2761 |
-0.2610 |
0.0000 |
|
-0.6689 |
1.1176 |
0.0000 |
| C2 |
1.1083 |
-1.6196 |
0.0000 |
|
-1.8953 |
0.5093 |
0.0000 |
| C3 |
-0.2351 |
-1.9527 |
0.0000 |
|
-1.7646 |
-0.8686 |
0.0000 |
| C4 |
0.0000 |
0.2974 |
0.0000 |
|
0.2806 |
0.0985 |
0.0000 |
| C5 |
-0.9521 |
-0.7144 |
0.0000 |
|
-0.3587 |
-1.1350 |
0.0000 |
| C6 |
-0.1013 |
1.7572 |
0.0000 |
|
1.6915 |
0.4865 |
0.0000 |
| O7 |
-1.1713 |
2.3661 |
0.0000 |
|
2.6205 |
-0.3214 |
0.0000 |
| H8 |
2.0290 |
-2.2088 |
0.0000 |
|
-2.7562 |
1.1828 |
0.0000 |
| H9 |
-0.6506 |
-2.9646 |
0.0000 |
|
-2.5817 |
-1.5958 |
0.0000 |
| H10 |
-2.0342 |
-0.5591 |
0.0000 |
|
0.1463 |
-2.1045 |
0.0000 |
| H11 |
0.8979 |
2.2837 |
0.0000 |
|
1.8574 |
1.6036 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| O1 |
|
1.3689 |
2.2684 |
1.3929 |
2.2738 |
2.4434 |
3.5905 |
2.0882 |
3.3199 |
3.3236 |
2.5727 |
| C2 |
1.3689 |
|
1.3841 |
2.2143 |
2.2504 |
3.5869 |
4.5916 |
1.0931 |
2.2142 |
3.3166 |
3.9090 |
| C3 |
2.2684 |
1.3841 |
| 2.2623 |
1.4308 |
3.7123 |
4.4191 |
2.2785 |
1.0939 |
2.2757 |
4.3853 |
| C4 |
1.3929 |
2.2143 |
2.2623 |
|
1.3893 |
1.4633 |
2.3773 |
3.2246 |
3.3263 |
2.2071 |
2.1798 |
| C5 |
2.2738 |
2.2504 |
1.4308 |
1.3893 |
| 2.6140 |
3.0883 |
3.3346 |
2.2703 |
1.0932 |
3.5229 |
| C6 |
2.4434 |
3.5869 |
3.7123 |
1.4633 |
2.6140 |
|
1.2312 |
4.5019 |
4.7537 |
3.0168 |
1.1294 |
| O7 |
3.5905 |
4.5916 |
4.4191 |
2.3773 |
3.0883 |
1.2312 |
| 5.5832 |
5.3561 |
3.0498 |
2.0708 |
| H8 |
2.0882 |
1.0931 |
2.2785 |
3.2246 |
3.3346 |
4.5019 |
5.5832 |
| 2.7842 |
4.3853 |
4.6327 |
| H9 |
3.3199 |
2.2142 |
1.0939 |
3.3263 |
2.2703 |
4.7537 |
5.3561 |
2.7842 |
| 2.7750 |
5.4720 |
| H10 |
3.3236 |
3.3166 |
2.2757 |
2.2071 |
1.0932 |
3.0168 |
3.0498 |
4.3853 |
2.7750 |
| 4.0839 |
| H11 |
2.5727 |
3.9090 |
4.3853 |
2.1798 |
3.5229 |
1.1294 |
2.0708 |
4.6327 |
5.4720 |
4.0839 |
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Maximum atom distance is 5.5832Å
between atoms O7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
110.964 |
|
O1 |
C4 |
C5 |
109.623 |
|
O1 |
C4 |
C6 |
117.601 |
|
C2 |
O1 |
C4 |
106.593 |
|
C2 |
C3 |
C5 |
106.148 |
|
C3 |
C5 |
C4 |
106.672 |
|
C4 |
C6 |
O7 |
123.612 |
|
C5 |
C4 |
C6 |
132.775 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
115.577 |
|
C2 |
C3 |
H9 |
126.247 |
|
C3 |
C2 |
H8 |
133.460 |
|
C3 |
C5 |
H10 |
128.242 |
|
C4 |
C5 |
H10 |
125.086 |
|
C4 |
C6 |
H11 |
113.821 |
|
C5 |
C3 |
H9 |
127.605 |
|
O7 |
C6 |
H11 |
122.568 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.