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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
CCSD=FULL/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 |
2.1405 |
|
2.1277 |
0.2332 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.9238 |
|
0.9183 |
0.1006 |
0.0000 |
| C3 |
0.0000 |
1.2478 |
0.0284 |
|
-0.1077 |
1.2434 |
0.0000 |
| C4 |
0.0000 |
-1.2478 |
0.0284 |
|
0.1641 |
-1.2373 |
0.0000 |
| C5 |
0.3184 |
0.7065 |
-1.3806 |
|
-1.4493 |
0.5519 |
0.3184 |
| C6 |
-0.3184 |
-0.7065 |
-1.3806 |
|
-1.2954 |
-0.8527 |
-0.3184 |
| H7 |
-1.0187 |
1.6753 |
0.0657 |
|
-0.1172 |
1.6725 |
-1.0187 |
| H8 |
1.0187 |
-1.6753 |
0.0657 |
|
0.2478 |
-1.6582 |
1.0187 |
| H9 |
0.6978 |
2.0056 |
0.4135 |
|
0.1926 |
2.0387 |
0.6978 |
| H10 |
-0.6978 |
-2.0056 |
0.4135 |
|
0.6296 |
-1.9486 |
-0.6978 |
| H11 |
-0.0653 |
1.3475 |
-2.1890 |
|
-2.3228 |
1.1010 |
-0.0653 |
| H12 |
0.0653 |
-1.3475 |
-2.1890 |
|
-2.0292 |
-1.5779 |
0.0653 |
| H13 |
1.4118 |
0.6184 |
-1.5102 |
|
-1.5685 |
0.4502 |
1.4118 |
| H14 |
-1.4118 |
-0.6184 |
-1.5102 |
|
-1.4338 |
-0.7792 |
-1.4118 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| O1 |
|
1.2167 |
2.4532 |
2.4532 |
3.6053 |
3.6053 |
2.8547 |
2.8547 |
2.7371 |
2.7371 |
4.5348 |
4.5348 |
3.9627 |
3.9627 |
| C2 |
1.2167 |
|
1.5358 |
1.5358 |
2.4312 |
2.4312 |
2.1403 |
2.1403 |
2.1839 |
2.1839 |
3.3926 |
3.3926 |
2.8809 |
2.8809 |
| C3 |
2.4532 |
1.5358 |
| 2.4955 |
1.5426 |
2.4302 |
1.1054 |
3.0958 |
1.0998 |
3.3496 |
2.2206 |
3.4141 |
2.1809 |
2.8005 |
| C4 |
2.4532 |
1.5358 |
2.4955 |
| 2.4302 |
1.5426 |
3.0958 |
1.1054 |
3.3496 |
1.0998 |
3.4141 |
2.2206 |
2.8005 |
2.1809 |
| C5 |
3.6053 |
2.4312 |
1.5426 |
2.4302 |
|
1.5499 |
2.1950 |
2.8732 |
2.2473 |
3.4069 |
1.1007 |
2.2218 |
1.1046 |
2.1831 |
| C6 |
3.6053 |
2.4312 |
2.4302 |
1.5426 |
1.5499 |
| 2.8732 |
2.1950 |
3.4069 |
2.2473 |
2.2218 |
1.1007 |
2.1831 |
1.1046 |
| H7 |
2.8547 |
2.1403 |
1.1054 |
3.0958 |
2.1950 |
2.8732 |
| 3.9215 |
1.7823 |
3.7112 |
2.4698 |
3.9238 |
3.0835 |
2.8105 |
| H8 |
2.8547 |
2.1403 |
3.0958 |
1.1054 |
2.8732 |
2.1950 |
3.9215 |
| 3.7112 |
1.7823 |
3.9238 |
2.4698 |
2.8105 |
3.0835 |
| H9 |
2.7371 |
2.1839 |
1.0998 |
3.3496 |
2.2473 |
3.4069 |
1.7823 |
3.7112 |
| 4.2470 |
2.7908 |
4.2914 |
2.4768 |
3.8777 |
| H10 |
2.7371 |
2.1839 |
3.3496 |
1.0998 |
3.4069 |
2.2473 |
3.7112 |
1.7823 |
4.2470 |
| 4.2914 |
2.7908 |
3.8777 |
2.4768 |
| H11 |
4.5348 |
3.3926 |
2.2206 |
3.4141 |
1.1007 |
2.2218 |
2.4698 |
3.9238 |
2.7908 |
4.2914 |
| 2.6981 |
1.7817 |
2.4776 |
| H12 |
4.5348 |
3.3926 |
3.4141 |
2.2206 |
2.2218 |
1.1007 |
3.9238 |
2.4698 |
4.2914 |
2.7908 |
2.6981 |
| 2.4776 |
1.7817 |
| H13 |
3.9627 |
2.8809 |
2.1809 |
2.8005 |
1.1046 |
2.1831 |
3.0835 |
2.8105 |
2.4768 |
3.8777 |
1.7817 |
2.4776 |
| 3.0826 |
| H14 |
3.9627 |
2.8809 |
2.8005 |
2.1809 |
2.1831 |
1.1046 |
2.8105 |
3.0835 |
3.8777 |
2.4768 |
2.4776 |
1.7817 |
3.0826 |
|
Maximum atom distance is 4.5348Å
between atoms O1 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
125.664 |
|
O1 |
C2 |
C4 |
125.664 |
|
C2 |
C3 |
C5 |
104.327 |
|
C2 |
C4 |
C6 |
104.327 |
|
C3 |
C2 |
C4 |
108.673 |
|
C3 |
C5 |
C6 |
103.597 |
|
C4 |
C6 |
C5 |
103.597 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.132 |
|
C2 |
C3 |
H9 |
110.832 |
|
C2 |
C4 |
H8 |
107.132 |
|
C2 |
C4 |
H10 |
110.832 |
|
C3 |
C5 |
H11 |
113.240 |
|
C3 |
C5 |
H13 |
109.843 |
|
C4 |
C6 |
H12 |
113.240 |
|
C4 |
C6 |
H14 |
109.843 |
|
C5 |
C3 |
H7 |
110.900 |
|
C5 |
C3 |
H9 |
115.513 |
|
C5 |
C6 |
H12 |
112.808 |
|
C5 |
C6 |
H14 |
109.510 |
|
C6 |
C4 |
H8 |
110.900 |
|
C6 |
C4 |
H10 |
115.513 |
|
C6 |
C5 |
H11 |
112.808 |
|
C6 |
C5 |
H13 |
109.510 |
|
H7 |
C3 |
H9 |
107.841 |
|
H8 |
C4 |
H10 |
107.841 |
|
H11 |
C5 |
H13 |
107.781 |
|
H12 |
C6 |
H14 |
107.781 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.