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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
BLYP/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
2.1523 |
|
2.1417 |
0.2138 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.9341 |
|
0.9295 |
0.0928 |
0.0000 |
| C3 |
0.0000 |
1.2510 |
0.0306 |
|
-0.0938 |
1.2479 |
0.0000 |
| C4 |
0.0000 |
-1.2510 |
0.0306 |
|
0.1547 |
-1.2418 |
0.0000 |
| C5 |
0.2918 |
0.7220 |
-1.3920 |
|
-1.4568 |
0.5801 |
0.2918 |
| C6 |
-0.2918 |
-0.7220 |
-1.3920 |
|
-1.3134 |
-0.8567 |
-0.2918 |
| H7 |
-1.0068 |
1.6963 |
0.0935 |
|
-0.0755 |
1.6972 |
-1.0068 |
| H8 |
1.0068 |
-1.6963 |
0.0935 |
|
0.2615 |
-1.6787 |
1.0068 |
| H9 |
0.7052 |
2.0018 |
0.4074 |
|
0.2065 |
2.0324 |
0.7052 |
| H10 |
-0.7052 |
-2.0018 |
0.4074 |
|
0.6042 |
-1.9515 |
-0.7052 |
| H11 |
-0.1391 |
1.3486 |
-2.1822 |
|
-2.3054 |
1.1252 |
-0.1391 |
| H12 |
0.1391 |
-1.3486 |
-2.1822 |
|
-2.0375 |
-1.5587 |
0.1391 |
| H13 |
1.3782 |
0.6835 |
-1.5617 |
|
-1.6218 |
0.5250 |
1.3782 |
| H14 |
-1.3782 |
-0.6835 |
-1.5617 |
|
-1.4861 |
-0.8353 |
-1.3782 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| O1 |
|
1.2182 |
2.4631 |
2.4631 |
3.6289 |
3.6289 |
2.8513 |
2.8513 |
2.7476 |
2.7476 |
4.5416 |
4.5416 |
4.0200 |
4.0200 |
| C2 |
1.2182 |
|
1.5432 |
1.5432 |
2.4530 |
2.4530 |
2.1443 |
2.1443 |
2.1868 |
2.1868 |
3.3985 |
3.3985 |
2.9318 |
2.9318 |
| C3 |
2.4631 |
1.5432 |
| 2.5021 |
1.5456 |
2.4498 |
1.1027 |
3.1152 |
1.0968 |
3.3497 |
2.2193 |
3.4168 |
2.1810 |
2.8596 |
| C4 |
2.4631 |
1.5432 |
2.5021 |
| 2.4498 |
1.5456 |
3.1152 |
1.1027 |
3.3497 |
1.0968 |
3.4168 |
2.2193 |
2.8596 |
2.1810 |
| C5 |
3.6289 |
2.4530 |
1.5456 |
2.4498 |
|
1.5574 |
2.2006 |
2.9268 |
2.2465 |
3.4133 |
1.0967 |
2.2215 |
1.1002 |
2.1893 |
| C6 |
3.6289 |
2.4530 |
2.4498 |
1.5456 |
1.5574 |
| 2.9268 |
2.2006 |
3.4133 |
2.2465 |
2.2215 |
1.0967 |
2.1893 |
1.1002 |
| H7 |
2.8513 |
2.1443 |
1.1027 |
3.1152 |
2.2006 |
2.9268 |
| 3.9453 |
1.7672 |
3.7237 |
2.4603 |
3.9704 |
3.0747 |
2.9225 |
| H8 |
2.8513 |
2.1443 |
3.1152 |
1.1027 |
2.9268 |
2.2006 |
3.9453 |
| 3.7237 |
1.7672 |
3.9704 |
2.4603 |
2.9225 |
3.0747 |
| H9 |
2.7476 |
2.1868 |
1.0968 |
3.3497 |
2.2465 |
3.4133 |
1.7672 |
3.7237 |
| 4.2448 |
2.8010 |
4.2723 |
2.4633 |
3.9280 |
| H10 |
2.7476 |
2.1868 |
3.3497 |
1.0968 |
3.4133 |
2.2465 |
3.7237 |
1.7672 |
4.2448 |
| 4.2723 |
2.8010 |
3.9280 |
2.4633 |
| H11 |
4.5416 |
3.3985 |
2.2193 |
3.4168 |
1.0967 |
2.2215 |
2.4603 |
3.9704 |
2.8010 |
4.2723 |
| 2.7116 |
1.7690 |
2.4597 |
| H12 |
4.5416 |
3.3985 |
3.4168 |
2.2193 |
2.2215 |
1.0967 |
3.9704 |
2.4603 |
4.2723 |
2.8010 |
2.7116 |
| 2.4597 |
1.7690 |
| H13 |
4.0200 |
2.9318 |
2.1810 |
2.8596 |
1.1002 |
2.1893 |
3.0747 |
2.9225 |
2.4633 |
3.9280 |
1.7690 |
2.4597 |
| 3.0768 |
| H14 |
4.0200 |
2.9318 |
2.8596 |
2.1810 |
2.1893 |
1.1002 |
2.9225 |
3.0747 |
3.9280 |
2.4633 |
2.4597 |
1.7690 |
3.0768 |
|
Maximum atom distance is 4.5416Å
between atoms O1 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
125.838 |
|
O1 |
C2 |
C4 |
125.838 |
|
C2 |
C3 |
C5 |
105.154 |
|
C2 |
C4 |
C6 |
105.154 |
|
C3 |
C2 |
C4 |
108.323 |
|
C3 |
C5 |
C6 |
104.277 |
|
C4 |
C6 |
C5 |
104.277 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.097 |
|
C2 |
C3 |
H9 |
110.719 |
|
C2 |
C4 |
H8 |
107.097 |
|
C2 |
C4 |
H10 |
110.719 |
|
C3 |
C5 |
H11 |
113.167 |
|
C3 |
C5 |
H13 |
109.897 |
|
C4 |
C6 |
H12 |
113.167 |
|
C4 |
C6 |
H14 |
109.897 |
|
C5 |
C3 |
H7 |
111.293 |
|
C5 |
C3 |
H9 |
115.411 |
|
C5 |
C6 |
H12 |
112.490 |
|
C5 |
C6 |
H14 |
109.733 |
|
C6 |
C4 |
H8 |
111.293 |
|
C6 |
C4 |
H10 |
115.411 |
|
C6 |
C5 |
H11 |
112.490 |
|
C6 |
C5 |
H13 |
109.733 |
|
H7 |
C3 |
H9 |
106.920 |
|
H8 |
C4 |
H10 |
106.920 |
|
H11 |
C5 |
H13 |
107.265 |
|
H12 |
C6 |
H14 |
107.265 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.