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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
B2PLYP/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 |
2.1381 |
|
2.1259 |
0.2274 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.9228 |
|
0.9176 |
0.0982 |
0.0000 |
| C3 |
0.0000 |
1.2424 |
0.0276 |
|
-0.1047 |
1.2383 |
0.0000 |
| C4 |
0.0000 |
-1.2424 |
0.0276 |
|
0.1596 |
-1.2324 |
0.0000 |
| C5 |
0.3053 |
0.7088 |
-1.3778 |
|
-1.4454 |
0.5582 |
0.3053 |
| C6 |
-0.3053 |
-0.7088 |
-1.3778 |
|
-1.2946 |
-0.8513 |
-0.3053 |
| H7 |
-1.0053 |
1.6807 |
0.0739 |
|
-0.1053 |
1.6790 |
-1.0053 |
| H8 |
1.0053 |
-1.6807 |
0.0739 |
|
0.2523 |
-1.6633 |
1.0053 |
| H9 |
0.6965 |
1.9940 |
0.4061 |
|
0.1917 |
2.0259 |
0.6965 |
| H10 |
-0.6965 |
-1.9940 |
0.4061 |
|
0.6159 |
-1.9395 |
-0.6965 |
| H11 |
-0.0936 |
1.3403 |
-2.1752 |
|
-2.3054 |
1.1013 |
-0.0936 |
| H12 |
0.0936 |
-1.3403 |
-2.1752 |
|
-2.0202 |
-1.5640 |
0.0936 |
| H13 |
1.3893 |
0.6428 |
-1.5244 |
|
-1.5841 |
0.4770 |
1.3893 |
| H14 |
-1.3893 |
-0.6428 |
-1.5244 |
|
-1.4474 |
-0.8013 |
-1.3893 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| O1 |
|
1.2152 |
2.4490 |
2.4490 |
3.5996 |
3.5996 |
2.8454 |
2.8454 |
2.7315 |
2.7315 |
4.5176 |
4.5176 |
3.9695 |
3.9695 |
| C2 |
1.2152 |
|
1.5313 |
1.5313 |
2.4266 |
2.4266 |
2.1345 |
2.1345 |
2.1745 |
2.1745 |
3.3767 |
3.3767 |
2.8865 |
2.8865 |
| C3 |
2.4490 |
1.5313 |
| 2.4849 |
1.5341 |
2.4240 |
1.0977 |
3.0915 |
1.0924 |
3.3321 |
2.2070 |
3.3958 |
2.1676 |
2.8094 |
| C4 |
2.4490 |
1.5313 |
2.4849 |
| 2.4240 |
1.5341 |
3.0915 |
1.0977 |
3.3321 |
1.0924 |
3.3958 |
2.2070 |
2.8094 |
2.1676 |
| C5 |
3.5996 |
2.4266 |
1.5341 |
2.4240 |
|
1.5434 |
2.1840 |
2.8822 |
2.2333 |
3.3899 |
1.0925 |
2.2089 |
1.0958 |
2.1725 |
| C6 |
3.5996 |
2.4266 |
2.4240 |
1.5341 |
1.5434 |
| 2.8822 |
2.1840 |
3.3899 |
2.2333 |
2.2089 |
1.0925 |
2.1725 |
1.0958 |
| H7 |
2.8454 |
2.1345 |
1.0977 |
3.0915 |
2.1840 |
2.8822 |
| 3.9169 |
1.7620 |
3.7026 |
2.4506 |
3.9233 |
3.0604 |
2.8461 |
| H8 |
2.8454 |
2.1345 |
3.0915 |
1.0977 |
2.8822 |
2.1840 |
3.9169 |
| 3.7026 |
1.7620 |
3.9233 |
2.4506 |
2.8461 |
3.0604 |
| H9 |
2.7315 |
2.1745 |
1.0924 |
3.3321 |
2.2333 |
3.3899 |
1.7620 |
3.7026 |
| 4.2244 |
2.7775 |
4.2596 |
2.4561 |
3.8769 |
| H10 |
2.7315 |
2.1745 |
3.3321 |
1.0924 |
3.3899 |
2.2333 |
3.7026 |
1.7620 |
4.2244 |
| 4.2596 |
2.7775 |
3.8769 |
2.4561 |
| H11 |
4.5176 |
3.3767 |
2.2070 |
3.3958 |
1.0925 |
2.2089 |
2.4506 |
3.9233 |
2.7775 |
4.2596 |
| 2.6871 |
1.7632 |
2.4565 |
| H12 |
4.5176 |
3.3767 |
3.3958 |
2.2070 |
2.2089 |
1.0925 |
3.9233 |
2.4506 |
4.2596 |
2.7775 |
2.6871 |
| 2.4565 |
1.7632 |
| H13 |
3.9695 |
2.8865 |
2.1676 |
2.8094 |
1.0958 |
2.1725 |
3.0604 |
2.8461 |
2.4561 |
3.8769 |
1.7632 |
2.4565 |
| 3.0615 |
| H14 |
3.9695 |
2.8865 |
2.8094 |
2.1676 |
2.1725 |
1.0958 |
2.8461 |
3.0604 |
3.8769 |
2.4561 |
2.4565 |
1.7632 |
3.0615 |
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Maximum atom distance is 4.5176Å
between atoms O1 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
125.772 |
|
O1 |
C2 |
C4 |
125.772 |
|
C2 |
C3 |
C5 |
104.674 |
|
C2 |
C4 |
C6 |
104.674 |
|
C3 |
C2 |
C4 |
108.455 |
|
C3 |
C5 |
C6 |
103.932 |
|
C4 |
C6 |
C5 |
103.932 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.416 |
|
C2 |
C3 |
H9 |
110.836 |
|
C2 |
C4 |
H8 |
107.416 |
|
C2 |
C4 |
H10 |
110.836 |
|
C3 |
C5 |
H11 |
113.258 |
|
C3 |
C5 |
H13 |
109.897 |
|
C4 |
C6 |
H12 |
113.258 |
|
C4 |
C6 |
H14 |
109.897 |
|
C5 |
C3 |
H7 |
111.087 |
|
C5 |
C3 |
H9 |
115.461 |
|
C5 |
C6 |
H12 |
112.732 |
|
C5 |
C6 |
H14 |
109.633 |
|
C6 |
C4 |
H8 |
111.087 |
|
C6 |
C4 |
H10 |
115.461 |
|
C6 |
C5 |
H11 |
112.732 |
|
C6 |
C5 |
H13 |
109.633 |
|
H7 |
C3 |
H9 |
107.136 |
|
H8 |
C4 |
H10 |
107.136 |
|
H11 |
C5 |
H13 |
107.362 |
|
H12 |
C6 |
H14 |
107.362 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.