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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
B3PW91/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
2.1248 |
|
2.1134 |
0.2201 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.9219 |
|
0.9169 |
0.0955 |
0.0000 |
| C3 |
0.0000 |
1.2347 |
0.0293 |
|
-0.0987 |
1.2311 |
0.0000 |
| C4 |
0.0000 |
-1.2347 |
0.0293 |
|
0.1570 |
-1.2250 |
0.0000 |
| C5 |
0.2972 |
0.7088 |
-1.3732 |
|
-1.4393 |
0.5628 |
0.2972 |
| C6 |
-0.2972 |
-0.7088 |
-1.3732 |
|
-1.2924 |
-0.8472 |
-0.2972 |
| H7 |
-1.0053 |
1.6672 |
0.0853 |
|
-0.0878 |
1.6671 |
-1.0053 |
| H8 |
1.0053 |
-1.6672 |
0.0853 |
|
0.2576 |
-1.6494 |
1.0053 |
| H9 |
0.6908 |
1.9878 |
0.4077 |
|
0.1996 |
2.0193 |
0.6908 |
| H10 |
-0.6908 |
-1.9878 |
0.4077 |
|
0.6114 |
-1.9348 |
-0.6908 |
| H11 |
-0.1123 |
1.3366 |
-2.1647 |
|
-2.2914 |
1.1052 |
-0.1123 |
| H12 |
0.1123 |
-1.3366 |
-2.1647 |
|
-2.0146 |
-1.5536 |
0.1123 |
| H13 |
1.3782 |
0.6554 |
-1.5297 |
|
-1.5894 |
0.4934 |
1.3782 |
| H14 |
-1.3782 |
-0.6554 |
-1.5297 |
|
-1.4536 |
-0.8103 |
-1.3782 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| O1 |
|
1.2030 |
2.4322 |
2.4322 |
3.5815 |
3.5815 |
2.8195 |
2.8195 |
2.7161 |
2.7161 |
4.4943 |
4.4943 |
3.9604 |
3.9604 |
| C2 |
1.2030 |
|
1.5235 |
1.5235 |
2.4204 |
2.4204 |
2.1190 |
2.1190 |
2.1663 |
2.1663 |
3.3654 |
3.3654 |
2.8878 |
2.8878 |
| C3 |
2.4322 |
1.5235 |
| 2.4693 |
1.5271 |
2.4151 |
1.0958 |
3.0716 |
1.0897 |
3.3173 |
2.1992 |
3.3819 |
2.1600 |
2.8111 |
| C4 |
2.4322 |
1.5235 |
2.4693 |
| 2.4151 |
1.5271 |
3.0716 |
1.0958 |
3.3173 |
1.0897 |
3.3819 |
2.1992 |
2.8111 |
2.1600 |
| C5 |
3.5815 |
2.4204 |
1.5271 |
2.4151 |
|
1.5372 |
2.1777 |
2.8765 |
2.2276 |
3.3793 |
1.0900 |
2.2009 |
1.0936 |
2.1662 |
| C6 |
3.5815 |
2.4204 |
2.4151 |
1.5271 |
1.5372 |
| 2.8765 |
2.1777 |
3.3793 |
2.2276 |
2.2009 |
1.0900 |
2.1662 |
1.0936 |
| H7 |
2.8195 |
2.1190 |
1.0958 |
3.0716 |
2.1777 |
2.8765 |
| 3.8937 |
1.7560 |
3.6826 |
2.4432 |
3.9159 |
3.0518 |
2.8534 |
| H8 |
2.8195 |
2.1190 |
3.0716 |
1.0958 |
2.8765 |
2.1777 |
3.8937 |
| 3.6826 |
1.7560 |
3.9159 |
2.4432 |
2.8534 |
3.0518 |
| H9 |
2.7161 |
2.1663 |
1.0897 |
3.3173 |
2.2276 |
3.3793 |
1.7560 |
3.6826 |
| 4.2088 |
2.7724 |
4.2430 |
2.4498 |
3.8757 |
| H10 |
2.7161 |
2.1663 |
3.3173 |
1.0897 |
3.3793 |
2.2276 |
3.6826 |
1.7560 |
4.2088 |
| 4.2430 |
2.7724 |
3.8757 |
2.4498 |
| H11 |
4.4943 |
3.3654 |
2.1992 |
3.3819 |
1.0900 |
2.2009 |
2.4432 |
3.9159 |
2.7724 |
4.2430 |
| 2.6825 |
1.7575 |
2.4441 |
| H12 |
4.4943 |
3.3654 |
3.3819 |
2.1992 |
2.2009 |
1.0900 |
3.9159 |
2.4432 |
4.2430 |
2.7724 |
2.6825 |
| 2.4441 |
1.7575 |
| H13 |
3.9604 |
2.8878 |
2.1600 |
2.8111 |
1.0936 |
2.1662 |
3.0518 |
2.8534 |
2.4498 |
3.8757 |
1.7575 |
2.4441 |
| 3.0522 |
| H14 |
3.9604 |
2.8878 |
2.8111 |
2.1600 |
2.1662 |
1.0936 |
2.8534 |
3.0518 |
3.8757 |
2.4498 |
2.4441 |
1.7575 |
3.0522 |
|
Maximum atom distance is 4.4943Å
between atoms O1 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
125.864 |
|
O1 |
C2 |
C4 |
125.864 |
|
C2 |
C3 |
C5 |
105.012 |
|
C2 |
C4 |
C6 |
105.012 |
|
C3 |
C2 |
C4 |
108.273 |
|
C3 |
C5 |
C6 |
104.023 |
|
C4 |
C6 |
C5 |
104.023 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
106.854 |
|
C2 |
C3 |
H9 |
110.893 |
|
C2 |
C4 |
H8 |
106.854 |
|
C2 |
C4 |
H10 |
110.893 |
|
C3 |
C5 |
H11 |
113.293 |
|
C3 |
C5 |
H13 |
109.915 |
|
C4 |
C6 |
H12 |
113.293 |
|
C4 |
C6 |
H14 |
109.915 |
|
C5 |
C3 |
H7 |
111.187 |
|
C5 |
C3 |
H9 |
115.690 |
|
C5 |
C6 |
H12 |
112.695 |
|
C5 |
C6 |
H14 |
109.703 |
|
C6 |
C4 |
H8 |
111.187 |
|
C6 |
C4 |
H10 |
115.690 |
|
C6 |
C5 |
H11 |
112.695 |
|
C6 |
C5 |
H13 |
109.703 |
|
H7 |
C3 |
H9 |
106.919 |
|
H8 |
C4 |
H10 |
106.919 |
|
H11 |
C5 |
H13 |
107.196 |
|
H12 |
C6 |
H14 |
107.196 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.