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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
TPSSh/3-21G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
2.1664 |
|
2.1546 |
0.2261 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.9329 |
|
0.9278 |
0.0974 |
0.0000 |
| C3 |
0.0000 |
1.2495 |
0.0214 |
|
-0.1091 |
1.2450 |
0.0000 |
| C4 |
0.0000 |
-1.2495 |
0.0214 |
|
0.1517 |
-1.2405 |
0.0000 |
| C5 |
0.3260 |
0.7083 |
-1.3894 |
|
-1.4557 |
0.5594 |
0.3260 |
| C6 |
-0.3260 |
-0.7083 |
-1.3894 |
|
-1.3079 |
-0.8494 |
-0.3260 |
| H7 |
-1.0169 |
1.6719 |
0.0406 |
|
-0.1341 |
1.6670 |
-1.0169 |
| H8 |
1.0169 |
-1.6719 |
0.0406 |
|
0.2149 |
-1.6585 |
1.0169 |
| H9 |
0.6926 |
2.0072 |
0.4006 |
|
0.1889 |
2.0380 |
0.6926 |
| H10 |
-0.6926 |
-2.0072 |
0.4006 |
|
0.6079 |
-1.9544 |
-0.6926 |
| H11 |
-0.0596 |
1.3473 |
-2.1894 |
|
-2.3180 |
1.1114 |
-0.0596 |
| H12 |
0.0596 |
-1.3473 |
-2.1894 |
|
-2.0368 |
-1.5684 |
0.0596 |
| H13 |
1.4129 |
0.6079 |
-1.5082 |
|
-1.5634 |
0.4472 |
1.4129 |
| H14 |
-1.4129 |
-0.6079 |
-1.5082 |
|
-1.4365 |
-0.7620 |
-1.4129 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| O1 |
|
1.2335 |
2.4824 |
2.4824 |
3.6403 |
3.6403 |
2.8893 |
2.8893 |
2.7616 |
2.7616 |
4.5598 |
4.5598 |
3.9835 |
3.9835 |
| C2 |
1.2335 |
|
1.5467 |
1.5467 |
2.4497 |
2.4497 |
2.1507 |
2.1507 |
2.1890 |
2.1890 |
3.4011 |
3.4011 |
2.8853 |
2.8853 |
| C3 |
2.4824 |
1.5467 |
| 2.4991 |
1.5458 |
2.4351 |
1.1013 |
3.0934 |
1.0943 |
3.3511 |
2.2138 |
3.4109 |
2.1789 |
2.7904 |
| C4 |
2.4824 |
1.5467 |
2.4991 |
| 2.4351 |
1.5458 |
3.0934 |
1.1013 |
3.3511 |
1.0943 |
3.4109 |
2.2138 |
2.7904 |
2.1789 |
| C5 |
3.6403 |
2.4497 |
1.5458 |
2.4351 |
|
1.5594 |
2.1856 |
2.8614 |
2.2418 |
3.4081 |
1.0941 |
2.2218 |
1.0980 |
2.1841 |
| C6 |
3.6403 |
2.4497 |
2.4351 |
1.5458 |
1.5594 |
| 2.8614 |
2.1856 |
3.4081 |
2.2418 |
2.2218 |
1.0941 |
2.1841 |
1.0980 |
| H7 |
2.8893 |
2.1507 |
1.1013 |
3.0934 |
2.1856 |
2.8614 |
| 3.9137 |
1.7789 |
3.7108 |
2.4484 |
3.9047 |
3.0716 |
2.7844 |
| H8 |
2.8893 |
2.1507 |
3.0934 |
1.1013 |
2.8614 |
2.1856 |
3.9137 |
| 3.7108 |
1.7789 |
3.9047 |
2.4484 |
2.7844 |
3.0716 |
| H9 |
2.7616 |
2.1890 |
1.0943 |
3.3511 |
2.2418 |
3.4081 |
1.7789 |
3.7108 |
| 4.2466 |
2.7766 |
4.2850 |
2.4739 |
3.8621 |
| H10 |
2.7616 |
2.1890 |
3.3511 |
1.0943 |
3.4081 |
2.2418 |
3.7108 |
1.7789 |
4.2466 |
| 4.2850 |
2.7766 |
3.8621 |
2.4739 |
| H11 |
4.5598 |
3.4011 |
2.2138 |
3.4109 |
1.0941 |
2.2218 |
2.4484 |
3.9047 |
2.7766 |
4.2850 |
| 2.6972 |
1.7830 |
2.4735 |
| H12 |
4.5598 |
3.4011 |
3.4109 |
2.2138 |
2.2218 |
1.0941 |
3.9047 |
2.4484 |
4.2850 |
2.7766 |
2.6972 |
| 2.4735 |
1.7830 |
| H13 |
3.9835 |
2.8853 |
2.1789 |
2.7904 |
1.0980 |
2.1841 |
3.0716 |
2.7844 |
2.4739 |
3.8621 |
1.7830 |
2.4735 |
| 3.0763 |
| H14 |
3.9835 |
2.8853 |
2.7904 |
2.1789 |
2.1841 |
1.0980 |
2.7844 |
3.0716 |
3.8621 |
2.4739 |
2.4735 |
1.7830 |
3.0763 |
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Maximum atom distance is 4.5598Å
between atoms O1 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
126.109 |
|
O1 |
C2 |
C4 |
126.109 |
|
C2 |
C3 |
C5 |
104.772 |
|
C2 |
C4 |
C6 |
104.772 |
|
C3 |
C2 |
C4 |
107.781 |
|
C3 |
C5 |
C6 |
103.291 |
|
C4 |
C6 |
C5 |
103.291 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.430 |
|
C2 |
C3 |
H9 |
110.801 |
|
C2 |
C4 |
H8 |
107.430 |
|
C2 |
C4 |
H10 |
110.801 |
|
C3 |
C5 |
H11 |
112.862 |
|
C3 |
C5 |
H13 |
109.848 |
|
C4 |
C6 |
H12 |
112.862 |
|
C4 |
C6 |
H14 |
109.848 |
|
C5 |
C3 |
H7 |
110.177 |
|
C5 |
C3 |
H9 |
115.162 |
|
C5 |
C6 |
H12 |
112.529 |
|
C5 |
C6 |
H14 |
109.320 |
|
C6 |
C4 |
H8 |
110.177 |
|
C6 |
C4 |
H10 |
115.162 |
|
C6 |
C5 |
H11 |
112.529 |
|
C6 |
C5 |
H13 |
109.320 |
|
H7 |
C3 |
H9 |
108.233 |
|
H8 |
C4 |
H10 |
108.233 |
|
H11 |
C5 |
H13 |
108.856 |
|
H12 |
C6 |
H14 |
108.856 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.