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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 C5H8O (Cyclopentanone)
1A C2
1910171554
InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2 INChIKey=BGTOWKSIORTVQH-UHFFFAOYSA-N
QCISD/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
2.1337 |
|
2.1214 |
0.2290 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.9252 |
|
0.9199 |
0.0993 |
0.0000 |
| C3 |
0.0000 |
1.2438 |
0.0282 |
|
-0.1055 |
1.2397 |
0.0000 |
| C4 |
0.0000 |
-1.2438 |
0.0282 |
|
0.1615 |
-1.2336 |
0.0000 |
| C5 |
0.3096 |
0.7075 |
-1.3774 |
|
-1.4454 |
0.5556 |
0.3096 |
| C6 |
-0.3096 |
-0.7075 |
-1.3774 |
|
-1.2935 |
-0.8512 |
-0.3096 |
| H7 |
-1.0078 |
1.6831 |
0.0715 |
|
-0.1096 |
1.6811 |
-1.0078 |
| H8 |
1.0078 |
-1.6831 |
0.0715 |
|
0.2517 |
-1.6657 |
1.0078 |
| H9 |
0.6992 |
1.9944 |
0.4113 |
|
0.1949 |
2.0270 |
0.6992 |
| H10 |
-0.6992 |
-1.9944 |
0.4113 |
|
0.6230 |
-1.9387 |
-0.6992 |
| H11 |
-0.0843 |
1.3428 |
-2.1782 |
|
-2.3098 |
1.1013 |
-0.0843 |
| H12 |
0.0843 |
-1.3428 |
-2.1782 |
|
-2.0215 |
-1.5689 |
0.0843 |
| H13 |
1.3969 |
0.6342 |
-1.5198 |
|
-1.5791 |
0.4675 |
1.3969 |
| H14 |
-1.3969 |
-0.6342 |
-1.5198 |
|
-1.4430 |
-0.7937 |
-1.3969 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| O1 |
|
1.2085 |
2.4455 |
2.4455 |
3.5951 |
3.5951 |
2.8463 |
2.8463 |
2.7264 |
2.7264 |
4.5170 |
4.5170 |
3.9626 |
3.9626 |
| C2 |
1.2085 |
|
1.5335 |
1.5335 |
2.4287 |
2.4287 |
2.1395 |
2.1395 |
2.1750 |
2.1750 |
3.3826 |
3.3826 |
2.8865 |
2.8865 |
| C3 |
2.4455 |
1.5335 |
| 2.4877 |
1.5360 |
2.4247 |
1.1002 |
3.0959 |
1.0950 |
3.3349 |
2.2103 |
3.4009 |
2.1724 |
2.8062 |
| C4 |
2.4455 |
1.5335 |
2.4877 |
| 2.4247 |
1.5360 |
3.0959 |
1.1002 |
3.3349 |
1.0950 |
3.4009 |
2.2103 |
2.8062 |
2.1724 |
| C5 |
3.5951 |
2.4287 |
1.5360 |
2.4247 |
|
1.5445 |
2.1879 |
2.8813 |
2.2377 |
3.3937 |
1.0955 |
2.2127 |
1.0991 |
2.1755 |
| C6 |
3.5951 |
2.4287 |
2.4247 |
1.5360 |
1.5445 |
| 2.8813 |
2.1879 |
3.3937 |
2.2377 |
2.2127 |
1.0955 |
2.1755 |
1.0991 |
| H7 |
2.8463 |
2.1395 |
1.1002 |
3.0959 |
2.1879 |
2.8813 |
| 3.9236 |
1.7681 |
3.7060 |
2.4556 |
3.9256 |
3.0684 |
2.8379 |
| H8 |
2.8463 |
2.1395 |
3.0959 |
1.1002 |
2.8813 |
2.1879 |
3.9236 |
| 3.7060 |
1.7681 |
3.9256 |
2.4556 |
2.8379 |
3.0684 |
| H9 |
2.7264 |
2.1750 |
1.0950 |
3.3349 |
2.2377 |
3.3937 |
1.7681 |
3.7060 |
| 4.2268 |
2.7828 |
4.2686 |
2.4629 |
3.8772 |
| H10 |
2.7264 |
2.1750 |
3.3349 |
1.0950 |
3.3937 |
2.2377 |
3.7060 |
1.7681 |
4.2268 |
| 4.2686 |
2.7828 |
3.8772 |
2.4629 |
| H11 |
4.5170 |
3.3826 |
2.2103 |
3.4009 |
1.0955 |
2.2127 |
2.4556 |
3.9256 |
2.7828 |
4.2686 |
| 2.6910 |
1.7691 |
2.4628 |
| H12 |
4.5170 |
3.3826 |
3.4009 |
2.2103 |
2.2127 |
1.0955 |
3.9256 |
2.4556 |
4.2686 |
2.7828 |
2.6910 |
| 2.4628 |
1.7691 |
| H13 |
3.9626 |
2.8865 |
2.1724 |
2.8062 |
1.0991 |
2.1755 |
3.0684 |
2.8379 |
2.4629 |
3.8772 |
1.7691 |
2.4628 |
| 3.0683 |
| H14 |
3.9626 |
2.8865 |
2.8062 |
2.1724 |
2.1755 |
1.0991 |
2.8379 |
3.0684 |
3.8772 |
2.4629 |
2.4628 |
1.7691 |
3.0683 |
|
Maximum atom distance is 4.5170Å
between atoms O1 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
125.798 |
|
O1 |
C2 |
C4 |
125.798 |
|
C2 |
C3 |
C5 |
104.599 |
|
C2 |
C4 |
C6 |
104.599 |
|
C3 |
C2 |
C4 |
108.404 |
|
C3 |
C5 |
C6 |
103.833 |
|
C4 |
C6 |
C5 |
103.833 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.508 |
|
C2 |
C3 |
H9 |
110.566 |
|
C2 |
C4 |
H8 |
107.508 |
|
C2 |
C4 |
H10 |
110.566 |
|
C3 |
C5 |
H11 |
113.201 |
|
C3 |
C5 |
H13 |
109.953 |
|
C4 |
C6 |
H12 |
113.201 |
|
C4 |
C6 |
H14 |
109.953 |
|
C5 |
C3 |
H7 |
111.103 |
|
C5 |
C3 |
H9 |
115.520 |
|
C5 |
C6 |
H12 |
112.779 |
|
C5 |
C6 |
H14 |
109.608 |
|
C6 |
C4 |
H8 |
111.103 |
|
C6 |
C4 |
H10 |
115.520 |
|
C6 |
C5 |
H11 |
112.779 |
|
C6 |
C5 |
H13 |
109.608 |
|
H7 |
C3 |
H9 |
107.305 |
|
H8 |
C4 |
H10 |
107.305 |
|
H11 |
C5 |
H13 |
107.435 |
|
H12 |
C6 |
H14 |
107.435 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.