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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
B3LYPultrafine/aug-cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
2.1372 |
|
2.1372 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.9249 |
|
0.9249 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2437 |
0.0316 |
|
0.0316 |
1.2374 |
-0.1246 |
| C4 |
0.0000 |
-1.2437 |
0.0316 |
|
0.0316 |
-1.2374 |
0.1246 |
| C5 |
0.2941 |
0.7157 |
-1.3826 |
|
-1.3826 |
0.7416 |
0.2210 |
| C6 |
-0.2941 |
-0.7157 |
-1.3826 |
|
-1.3826 |
-0.7416 |
-0.2210 |
| H7 |
-1.0089 |
1.6838 |
0.0925 |
|
0.0925 |
1.5743 |
-1.1725 |
| H8 |
1.0089 |
-1.6838 |
0.0925 |
|
0.0925 |
-1.5743 |
1.1725 |
| H9 |
0.7034 |
1.9944 |
0.4117 |
|
0.4117 |
2.0548 |
0.5001 |
| H10 |
-0.7034 |
-1.9944 |
0.4117 |
|
0.4117 |
-2.0548 |
-0.5001 |
| H11 |
-0.1309 |
1.3445 |
-2.1749 |
|
-2.1749 |
1.3246 |
-0.2648 |
| H12 |
0.1309 |
-1.3445 |
-2.1749 |
|
-2.1749 |
-1.3246 |
0.2648 |
| H13 |
1.3812 |
0.6704 |
-1.5468 |
|
-1.5468 |
0.8054 |
1.3071 |
| H14 |
-1.3812 |
-0.6704 |
-1.5468 |
|
-1.5468 |
-0.8054 |
-1.3071 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| O1 |
|
1.2123 |
2.4454 |
2.4454 |
3.6038 |
3.6038 |
2.8344 |
2.8344 |
2.7294 |
2.7294 |
4.5187 |
4.5187 |
3.9911 |
3.9911 |
| C2 |
1.2123 |
|
1.5312 |
1.5312 |
2.4338 |
2.4338 |
2.1321 |
2.1321 |
2.1762 |
2.1762 |
3.3813 |
3.3813 |
2.9097 |
2.9097 |
| C3 |
2.4454 |
1.5312 |
| 2.4873 |
1.5379 |
2.4343 |
1.1024 |
3.0970 |
1.0967 |
3.3353 |
2.2127 |
3.4035 |
2.1743 |
2.8395 |
| C4 |
2.4454 |
1.5312 |
2.4873 |
| 2.4343 |
1.5379 |
3.0970 |
1.1024 |
3.3353 |
1.0967 |
3.4035 |
2.2127 |
2.8395 |
2.1743 |
| C5 |
3.6038 |
2.4338 |
1.5379 |
2.4343 |
|
1.5476 |
2.1934 |
2.9059 |
2.2410 |
3.3999 |
1.0971 |
2.2133 |
1.1004 |
2.1807 |
| C6 |
3.6038 |
2.4338 |
2.4343 |
1.5379 |
1.5476 |
| 2.9059 |
2.1934 |
3.3999 |
2.2410 |
2.2133 |
1.0971 |
2.1807 |
1.1004 |
| H7 |
2.8344 |
2.1321 |
1.1024 |
3.0970 |
2.1934 |
2.9059 |
| 3.9258 |
1.7693 |
3.7046 |
2.4550 |
3.9510 |
3.0703 |
2.8927 |
| H8 |
2.8344 |
2.1321 |
3.0970 |
1.1024 |
2.9059 |
2.1934 |
3.9258 |
| 3.7046 |
1.7693 |
3.9510 |
2.4550 |
2.8927 |
3.0703 |
| H9 |
2.7294 |
2.1762 |
1.0967 |
3.3353 |
2.2410 |
3.3999 |
1.7693 |
3.7046 |
| 4.2296 |
2.7944 |
4.2622 |
2.4593 |
3.9093 |
| H10 |
2.7294 |
2.1762 |
3.3353 |
1.0967 |
3.3999 |
2.2410 |
3.7046 |
1.7693 |
4.2296 |
| 4.2622 |
2.7944 |
3.9093 |
2.4593 |
| H11 |
4.5187 |
3.3813 |
2.2127 |
3.4035 |
1.0971 |
2.2133 |
2.4550 |
3.9510 |
2.7944 |
4.2622 |
| 2.7016 |
1.7707 |
2.4531 |
| H12 |
4.5187 |
3.3813 |
3.4035 |
2.2127 |
2.2133 |
1.0971 |
3.9510 |
2.4550 |
4.2622 |
2.7944 |
2.7016 |
| 2.4531 |
1.7707 |
| H13 |
3.9911 |
2.9097 |
2.1743 |
2.8395 |
1.1004 |
2.1807 |
3.0703 |
2.8927 |
2.4593 |
3.9093 |
1.7707 |
2.4531 |
| 3.0707 |
| H14 |
3.9911 |
2.9097 |
2.8395 |
2.1743 |
2.1807 |
1.1004 |
2.8927 |
3.0703 |
3.9093 |
2.4593 |
2.4531 |
1.7707 |
3.0707 |
|
Maximum atom distance is 4.5187Å
between atoms O1 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
125.688 |
|
O1 |
C2 |
C4 |
125.688 |
|
C2 |
C3 |
C5 |
104.931 |
|
C2 |
C4 |
C6 |
104.931 |
|
C3 |
C2 |
C4 |
108.624 |
|
C3 |
C5 |
C6 |
104.170 |
|
C4 |
C6 |
C5 |
104.170 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
106.980 |
|
C2 |
C3 |
H9 |
110.721 |
|
C2 |
C4 |
H8 |
106.980 |
|
C2 |
C4 |
H10 |
110.721 |
|
C3 |
C5 |
H11 |
113.158 |
|
C3 |
C5 |
H13 |
109.894 |
|
C4 |
C6 |
H12 |
113.158 |
|
C4 |
C6 |
H14 |
109.894 |
|
C5 |
C3 |
H7 |
111.275 |
|
C5 |
C3 |
H9 |
115.531 |
|
C5 |
C6 |
H12 |
112.508 |
|
C5 |
C6 |
H14 |
109.721 |
|
C6 |
C4 |
H8 |
111.275 |
|
C6 |
C4 |
H10 |
115.531 |
|
C6 |
C5 |
H11 |
112.508 |
|
C6 |
C5 |
H13 |
109.721 |
|
H7 |
C3 |
H9 |
107.129 |
|
H8 |
C4 |
H10 |
107.129 |
|
H11 |
C5 |
H13 |
107.373 |
|
H12 |
C6 |
H14 |
107.373 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.