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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
CCD/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 |
2.1319 |
|
2.1319 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.9199 |
|
0.9199 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2425 |
0.0283 |
|
0.0283 |
1.2356 |
-0.1308 |
| C4 |
0.0000 |
-1.2425 |
0.0283 |
|
0.0283 |
-1.2356 |
0.1308 |
| C5 |
0.3092 |
0.7057 |
-1.3743 |
|
-1.3743 |
0.7343 |
0.2332 |
| C6 |
-0.3092 |
-0.7057 |
-1.3743 |
|
-1.3743 |
-0.7343 |
-0.2332 |
| H7 |
-1.0019 |
1.6796 |
0.0692 |
|
0.0692 |
1.5648 |
-1.1732 |
| H8 |
1.0019 |
-1.6796 |
0.0692 |
|
0.0692 |
-1.5648 |
1.1732 |
| H9 |
0.6987 |
1.9879 |
0.4049 |
|
0.4049 |
2.0504 |
0.4855 |
| H10 |
-0.6987 |
-1.9879 |
0.4049 |
|
0.4049 |
-2.0504 |
-0.4855 |
| H11 |
-0.0806 |
1.3372 |
-2.1718 |
|
-2.1718 |
1.3212 |
-0.2209 |
| H12 |
0.0806 |
-1.3372 |
-2.1718 |
|
-2.1718 |
-1.3212 |
0.2209 |
| H13 |
1.3906 |
0.6308 |
-1.5130 |
|
-1.5130 |
0.7737 |
1.3164 |
| H14 |
-1.3906 |
-0.6308 |
-1.5130 |
|
-1.5130 |
-0.7737 |
-1.3164 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| O1 |
|
1.2120 |
2.4431 |
2.4431 |
3.5899 |
3.5899 |
2.8425 |
2.8425 |
2.7244 |
2.7244 |
4.5073 |
4.5073 |
3.9518 |
3.9518 |
| C2 |
1.2120 |
|
1.5293 |
1.5293 |
2.4201 |
2.4201 |
2.1327 |
2.1327 |
2.1691 |
2.1691 |
3.3693 |
3.3693 |
2.8724 |
2.8724 |
| C3 |
2.4431 |
1.5293 |
| 2.4851 |
1.5334 |
2.4205 |
1.0938 |
3.0894 |
1.0888 |
3.3265 |
2.2036 |
3.3914 |
2.1642 |
2.7962 |
| C4 |
2.4431 |
1.5293 |
2.4851 |
| 2.4205 |
1.5334 |
3.0894 |
1.0938 |
3.3265 |
1.0888 |
3.3914 |
2.2036 |
2.7962 |
2.1642 |
| C5 |
3.5899 |
2.4201 |
1.5334 |
2.4205 |
|
1.5409 |
2.1797 |
2.8729 |
2.2274 |
3.3819 |
1.0893 |
2.2049 |
1.0928 |
2.1667 |
| C6 |
3.5899 |
2.4201 |
2.4205 |
1.5334 |
1.5409 |
| 2.8729 |
2.1797 |
3.3819 |
2.2274 |
2.2049 |
1.0893 |
2.1667 |
1.0928 |
| H7 |
2.8425 |
2.1327 |
1.0938 |
3.0894 |
2.1797 |
2.8729 |
| 3.9115 |
1.7606 |
3.6953 |
2.4470 |
3.9108 |
3.0541 |
2.8271 |
| H8 |
2.8425 |
2.1327 |
3.0894 |
1.0938 |
2.8729 |
2.1797 |
3.9115 |
| 3.6953 |
1.7606 |
3.9108 |
2.4470 |
2.8271 |
3.0541 |
| H9 |
2.7244 |
2.1691 |
1.0888 |
3.3265 |
2.2274 |
3.3819 |
1.7606 |
3.6953 |
| 4.2142 |
2.7695 |
4.2517 |
2.4493 |
3.8602 |
| H10 |
2.7244 |
2.1691 |
3.3265 |
1.0888 |
3.3819 |
2.2274 |
3.6953 |
1.7606 |
4.2142 |
| 4.2517 |
2.7695 |
3.8602 |
2.4493 |
| H11 |
4.5073 |
3.3693 |
2.2036 |
3.3914 |
1.0893 |
2.2049 |
2.4470 |
3.9108 |
2.7695 |
4.2517 |
| 2.6792 |
1.7599 |
2.4541 |
| H12 |
4.5073 |
3.3693 |
3.3914 |
2.2036 |
2.2049 |
1.0893 |
3.9108 |
2.4470 |
4.2517 |
2.7695 |
2.6792 |
| 2.4541 |
1.7599 |
| H13 |
3.9518 |
2.8724 |
2.1642 |
2.7962 |
1.0928 |
2.1667 |
3.0541 |
2.8271 |
2.4493 |
3.8602 |
1.7599 |
2.4541 |
| 3.0539 |
| H14 |
3.9518 |
2.8724 |
2.7962 |
2.1642 |
2.1667 |
1.0928 |
2.8271 |
3.0541 |
3.8602 |
2.4493 |
2.4541 |
1.7599 |
3.0539 |
|
Maximum atom distance is 4.5073Å
between atoms O1 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
125.660 |
|
O1 |
C2 |
C4 |
125.660 |
|
C2 |
C3 |
C5 |
104.409 |
|
C2 |
C4 |
C6 |
104.409 |
|
C3 |
C2 |
C4 |
108.679 |
|
C3 |
C5 |
C6 |
103.872 |
|
C4 |
C6 |
C5 |
103.872 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.631 |
|
C2 |
C3 |
H9 |
110.766 |
|
C2 |
C4 |
H8 |
107.631 |
|
C2 |
C4 |
H10 |
110.766 |
|
C3 |
C5 |
H11 |
113.238 |
|
C3 |
C5 |
H13 |
109.854 |
|
C4 |
C6 |
H12 |
113.238 |
|
C4 |
C6 |
H14 |
109.854 |
|
C5 |
C3 |
H7 |
111.023 |
|
C5 |
C3 |
H9 |
115.257 |
|
C5 |
C6 |
H12 |
112.792 |
|
C5 |
C6 |
H14 |
109.529 |
|
C6 |
C4 |
H8 |
111.023 |
|
C6 |
C4 |
H10 |
115.257 |
|
C6 |
C5 |
H11 |
112.792 |
|
C6 |
C5 |
H13 |
109.529 |
|
H7 |
C3 |
H9 |
107.533 |
|
H8 |
C4 |
H10 |
107.533 |
|
H11 |
C5 |
H13 |
107.513 |
|
H12 |
C6 |
H14 |
107.513 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.