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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 C5H8O (Cyclopentanone)
1A C2
1910171554
InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2 INChIKey=BGTOWKSIORTVQH-UHFFFAOYSA-N
B2PLYP/6-31G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
2.1624 |
|
2.1501 |
0.2309 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.9184 |
|
0.9132 |
0.0980 |
0.0000 |
| C3 |
0.0000 |
1.2497 |
0.0318 |
|
-0.1018 |
1.2459 |
0.0000 |
| C4 |
0.0000 |
-1.2497 |
0.0318 |
|
0.1650 |
-1.2391 |
0.0000 |
| C5 |
0.2880 |
0.7227 |
-1.3914 |
|
-1.4606 |
0.5701 |
0.2880 |
| C6 |
-0.2880 |
-0.7227 |
-1.3914 |
|
-1.3063 |
-0.8671 |
-0.2880 |
| H7 |
-0.9951 |
1.7130 |
0.0916 |
|
-0.0917 |
1.7130 |
-0.9951 |
| H8 |
0.9951 |
-1.7130 |
0.0916 |
|
0.2740 |
-1.6934 |
0.9951 |
| H9 |
0.7201 |
1.9851 |
0.4022 |
|
0.1880 |
2.0167 |
0.7201 |
| H10 |
-0.7201 |
-1.9851 |
0.4022 |
|
0.6118 |
-1.9308 |
-0.7201 |
| H11 |
-0.1524 |
1.3465 |
-2.1742 |
|
-2.3055 |
1.1067 |
-0.1524 |
| H12 |
0.1524 |
-1.3465 |
-2.1742 |
|
-2.0180 |
-1.5709 |
0.1524 |
| H13 |
1.3706 |
0.6897 |
-1.5670 |
|
-1.6317 |
0.5185 |
1.3706 |
| H14 |
-1.3706 |
-0.6897 |
-1.5670 |
|
-1.4844 |
-0.8531 |
-1.3706 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| O1 |
|
1.2440 |
2.4701 |
2.4701 |
3.6380 |
3.6380 |
2.8658 |
2.8658 |
2.7491 |
2.7491 |
4.5434 |
4.5434 |
4.0327 |
4.0327 |
| C2 |
1.2440 |
|
1.5322 |
1.5322 |
2.4373 |
2.4373 |
2.1466 |
2.1466 |
2.1738 |
2.1738 |
3.3764 |
3.3764 |
2.9209 |
2.9209 |
| C3 |
2.4701 |
1.5322 |
| 2.4993 |
1.5447 |
2.4493 |
1.0993 |
3.1259 |
1.0938 |
3.3345 |
2.2134 |
3.4102 |
2.1791 |
2.8629 |
| C4 |
2.4701 |
1.5322 |
2.4993 |
| 2.4493 |
1.5447 |
3.1259 |
1.0993 |
3.3345 |
1.0938 |
3.4102 |
2.2134 |
2.8629 |
2.1791 |
| C5 |
3.6380 |
2.4373 |
1.5447 |
2.4493 |
|
1.5560 |
2.1969 |
2.9381 |
2.2354 |
3.4008 |
1.0935 |
2.2165 |
1.0972 |
2.1856 |
| C6 |
3.6380 |
2.4373 |
2.4493 |
1.5447 |
1.5560 |
| 2.9381 |
2.1969 |
3.4008 |
2.2354 |
2.2165 |
1.0935 |
2.1856 |
1.0972 |
| H7 |
2.8658 |
2.1466 |
1.0993 |
3.1259 |
2.1969 |
2.9381 |
| 3.9621 |
1.7641 |
3.7212 |
2.4451 |
3.9763 |
3.0650 |
2.9437 |
| H8 |
2.8658 |
2.1466 |
3.1259 |
1.0993 |
2.9381 |
2.1969 |
3.9621 |
| 3.7212 |
1.7641 |
3.9763 |
2.4451 |
2.9437 |
3.0650 |
| H9 |
2.7491 |
2.1738 |
1.0938 |
3.3345 |
2.2354 |
3.4008 |
1.7641 |
3.7212 |
| 4.2233 |
2.7940 |
4.2496 |
2.4452 |
3.9247 |
| H10 |
2.7491 |
2.1738 |
3.3345 |
1.0938 |
3.4008 |
2.2354 |
3.7212 |
1.7641 |
4.2233 |
| 4.2496 |
2.7940 |
3.9247 |
2.4452 |
| H11 |
4.5434 |
3.3764 |
2.2134 |
3.4102 |
1.0935 |
2.2165 |
2.4451 |
3.9763 |
2.7940 |
4.2496 |
| 2.7101 |
1.7662 |
2.4492 |
| H12 |
4.5434 |
3.3764 |
3.4102 |
2.2134 |
2.2165 |
1.0935 |
3.9763 |
2.4451 |
4.2496 |
2.7940 |
2.7101 |
| 2.4492 |
1.7662 |
| H13 |
4.0327 |
2.9209 |
2.1791 |
2.8629 |
1.0972 |
2.1856 |
3.0650 |
2.9437 |
2.4452 |
3.9247 |
1.7662 |
2.4492 |
| 3.0687 |
| H14 |
4.0327 |
2.9209 |
2.8629 |
2.1791 |
2.1856 |
1.0972 |
2.9437 |
3.0650 |
3.9247 |
2.4452 |
2.4492 |
1.7662 |
3.0687 |
|
Maximum atom distance is 4.5434Å
between atoms O1 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
125.354 |
|
O1 |
C2 |
C4 |
125.354 |
|
C2 |
C3 |
C5 |
104.769 |
|
C2 |
C4 |
C6 |
104.769 |
|
C3 |
C2 |
C4 |
109.291 |
|
C3 |
C5 |
C6 |
104.351 |
|
C4 |
C6 |
C5 |
104.351 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
108.196 |
|
C2 |
C3 |
H9 |
110.635 |
|
C2 |
C4 |
H8 |
108.196 |
|
C2 |
C4 |
H10 |
110.635 |
|
C3 |
C5 |
H11 |
112.947 |
|
C3 |
C5 |
H13 |
109.978 |
|
C4 |
C6 |
H12 |
112.947 |
|
C4 |
C6 |
H14 |
109.978 |
|
C5 |
C3 |
H7 |
111.265 |
|
C5 |
C3 |
H9 |
114.743 |
|
C5 |
C6 |
H12 |
112.383 |
|
C5 |
C6 |
H14 |
109.712 |
|
C6 |
C4 |
H8 |
111.265 |
|
C6 |
C4 |
H10 |
114.743 |
|
C6 |
C5 |
H11 |
112.383 |
|
C6 |
C5 |
H13 |
109.712 |
|
H7 |
C3 |
H9 |
107.103 |
|
H8 |
C4 |
H10 |
107.103 |
|
H11 |
C5 |
H13 |
107.456 |
|
H12 |
C6 |
H14 |
107.456 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.