|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C5H8O (Cyclopentanone)
1A C2
1910171554
InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2 INChIKey=BGTOWKSIORTVQH-UHFFFAOYSA-N
B3LYP/LANL2DZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
2.1660 |
|
2.1548 |
0.2203 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.9219 |
|
0.9172 |
0.0938 |
0.0000 |
| C3 |
0.0000 |
1.2502 |
0.0305 |
|
-0.0968 |
1.2468 |
0.0000 |
| C4 |
0.0000 |
-1.2502 |
0.0305 |
|
0.1575 |
-1.2406 |
0.0000 |
| C5 |
0.2939 |
0.7212 |
-1.3936 |
|
-1.4597 |
0.5758 |
0.2939 |
| C6 |
-0.2939 |
-0.7212 |
-1.3936 |
|
-1.3130 |
-0.8592 |
-0.2939 |
| H7 |
-1.0004 |
1.7056 |
0.0881 |
|
-0.0858 |
1.7057 |
-1.0004 |
| H8 |
1.0004 |
-1.7056 |
0.0881 |
|
0.2611 |
-1.6878 |
1.0004 |
| H9 |
0.7126 |
1.9939 |
0.4033 |
|
0.1985 |
2.0246 |
0.7126 |
| H10 |
-0.7126 |
-1.9939 |
0.4033 |
|
0.6040 |
-1.9425 |
-0.7126 |
| H11 |
-0.1417 |
1.3496 |
-2.1780 |
|
-2.3039 |
1.1211 |
-0.1417 |
| H12 |
0.1417 |
-1.3496 |
-2.1780 |
|
-2.0294 |
-1.5641 |
0.1417 |
| H13 |
1.3783 |
0.6829 |
-1.5649 |
|
-1.6262 |
0.5202 |
1.3783 |
| H14 |
-1.3783 |
-0.6829 |
-1.5649 |
|
-1.4873 |
-0.8385 |
-1.3783 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| O1 |
|
1.2441 |
2.4746 |
2.4746 |
3.6438 |
3.6438 |
2.8684 |
2.8684 |
2.7551 |
2.7551 |
4.5510 |
4.5510 |
4.0356 |
4.0356 |
| C2 |
1.2441 |
|
1.5354 |
1.5354 |
2.4430 |
2.4430 |
2.1460 |
2.1460 |
2.1800 |
2.1800 |
3.3839 |
3.3839 |
2.9241 |
2.9241 |
| C3 |
2.4746 |
1.5354 |
| 2.5003 |
1.5473 |
2.4496 |
1.1007 |
3.1210 |
1.0954 |
3.3422 |
2.2152 |
3.4141 |
2.1833 |
2.8604 |
| C4 |
2.4746 |
1.5354 |
2.5003 |
| 2.4496 |
1.5473 |
3.1210 |
1.1007 |
3.3422 |
1.0954 |
3.4141 |
2.2152 |
2.8604 |
2.1833 |
| C5 |
3.6438 |
2.4430 |
1.5473 |
2.4496 |
|
1.5576 |
2.1999 |
2.9298 |
2.2414 |
3.4079 |
1.0954 |
2.2196 |
1.0986 |
2.1903 |
| C6 |
3.6438 |
2.4430 |
2.4496 |
1.5473 |
1.5576 |
| 2.9298 |
2.1999 |
3.4079 |
2.2414 |
2.2196 |
1.0954 |
2.1903 |
1.0986 |
| H7 |
2.8684 |
2.1460 |
1.1007 |
3.1210 |
2.1999 |
2.9298 |
| 3.9547 |
1.7655 |
3.7240 |
2.4493 |
3.9716 |
3.0719 |
2.9292 |
| H8 |
2.8684 |
2.1460 |
3.1210 |
1.1007 |
2.9298 |
2.1999 |
3.9547 |
| 3.7240 |
1.7655 |
3.9716 |
2.4493 |
2.9292 |
3.0719 |
| H9 |
2.7551 |
2.1800 |
1.0954 |
3.3422 |
2.2414 |
3.4079 |
1.7655 |
3.7240 |
| 4.2348 |
2.7943 |
4.2624 |
2.4568 |
3.9257 |
| H10 |
2.7551 |
2.1800 |
3.3422 |
1.0954 |
3.4079 |
2.2414 |
3.7240 |
1.7655 |
4.2348 |
| 4.2624 |
2.7943 |
3.9257 |
2.4568 |
| H11 |
4.5510 |
3.3839 |
2.2152 |
3.4141 |
1.0954 |
2.2196 |
2.4493 |
3.9716 |
2.7943 |
4.2624 |
| 2.7140 |
1.7694 |
2.4569 |
| H12 |
4.5510 |
3.3839 |
3.4141 |
2.2152 |
2.2196 |
1.0954 |
3.9716 |
2.4493 |
4.2624 |
2.7943 |
2.7140 |
| 2.4569 |
1.7694 |
| H13 |
4.0356 |
2.9241 |
2.1833 |
2.8604 |
1.0986 |
2.1903 |
3.0719 |
2.9292 |
2.4568 |
3.9257 |
1.7694 |
2.4569 |
| 3.0765 |
| H14 |
4.0356 |
2.9241 |
2.8604 |
2.1833 |
2.1903 |
1.0986 |
2.9292 |
3.0719 |
3.9257 |
2.4568 |
2.4569 |
1.7694 |
3.0765 |
|
Maximum atom distance is 4.5510Å
between atoms O1 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
125.491 |
|
O1 |
C2 |
C4 |
125.491 |
|
C2 |
C3 |
C5 |
104.834 |
|
C2 |
C4 |
C6 |
104.834 |
|
C3 |
C2 |
C4 |
109.017 |
|
C3 |
C5 |
C6 |
104.177 |
|
C4 |
C6 |
C5 |
104.177 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.849 |
|
C2 |
C3 |
H9 |
110.805 |
|
C2 |
C4 |
H8 |
107.849 |
|
C2 |
C4 |
H10 |
110.805 |
|
C3 |
C5 |
H11 |
112.797 |
|
C3 |
C5 |
H13 |
110.055 |
|
C4 |
C6 |
H12 |
112.797 |
|
C4 |
C6 |
H14 |
110.055 |
|
C5 |
C3 |
H7 |
111.235 |
|
C5 |
C3 |
H9 |
114.947 |
|
C5 |
C6 |
H12 |
112.408 |
|
C5 |
C6 |
H14 |
109.888 |
|
C6 |
C4 |
H8 |
111.235 |
|
C6 |
C4 |
H10 |
114.947 |
|
C6 |
C5 |
H11 |
112.408 |
|
C6 |
C5 |
H13 |
109.888 |
|
H7 |
C3 |
H9 |
107.012 |
|
H8 |
C4 |
H10 |
107.012 |
|
H11 |
C5 |
H13 |
107.509 |
|
H12 |
C6 |
H14 |
107.509 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.