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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C5H10O (3-Pentanone)
1A1 C2V
1910171554
InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3 INChIKey=FDPIMTJIUBPUKL-UHFFFAOYSA-N
CISD/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.2712 |
|
1.2712 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0673 |
|
0.0673 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2901 |
-0.7328 |
|
-0.7328 |
0.0000 |
1.2901 |
| C4 |
0.0000 |
-1.2901 |
-0.7328 |
|
-0.7328 |
0.0000 |
-1.2901 |
| C5 |
0.0000 |
2.5377 |
0.1370 |
|
0.1370 |
0.0000 |
2.5377 |
| C6 |
0.0000 |
-2.5377 |
0.1370 |
|
0.1370 |
0.0000 |
-2.5377 |
| H7 |
0.8740 |
1.2715 |
-1.3990 |
|
-1.3990 |
0.8740 |
1.2715 |
| H8 |
-0.8740 |
1.2715 |
-1.3990 |
|
-1.3990 |
-0.8740 |
1.2715 |
| H9 |
-0.8740 |
-1.2715 |
-1.3990 |
|
-1.3990 |
-0.8740 |
-1.2715 |
| H10 |
0.8740 |
-1.2715 |
-1.3990 |
|
-1.3990 |
0.8740 |
-1.2715 |
| H11 |
0.0000 |
3.4403 |
-0.4832 |
|
-0.4832 |
0.0000 |
3.4403 |
| H12 |
-0.8816 |
2.5600 |
0.7848 |
|
0.7848 |
-0.8816 |
2.5600 |
| H13 |
0.8816 |
2.5600 |
0.7848 |
|
0.7848 |
0.8816 |
2.5600 |
| H14 |
0.0000 |
-3.4403 |
-0.4832 |
|
-0.4832 |
0.0000 |
-3.4403 |
| H15 |
0.8816 |
-2.5600 |
0.7848 |
|
0.7848 |
0.8816 |
-2.5600 |
| H16 |
-0.8816 |
-2.5600 |
0.7848 |
|
0.7848 |
-0.8816 |
-2.5600 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2039 |
2.3834 |
2.3834 |
2.7796 |
2.7796 |
3.0839 |
3.0839 |
3.0839 |
3.0839 |
3.8618 |
2.7509 |
2.7509 |
3.8618 |
2.7509 |
2.7509 |
| C2 |
1.2039 |
|
1.5181 |
1.5181 |
2.5387 |
2.5387 |
2.1285 |
2.1285 |
2.1285 |
2.1285 |
3.4840 |
2.8011 |
2.8011 |
3.4840 |
2.8011 |
2.8011 |
| C3 |
2.3834 |
1.5181 |
| 2.5803 |
1.5209 |
3.9254 |
1.0991 |
1.0991 |
2.7874 |
2.7874 |
2.1646 |
2.1664 |
2.1664 |
4.7370 |
4.2314 |
4.2314 |
| C4 |
2.3834 |
1.5181 |
2.5803 |
| 3.9254 |
1.5209 |
2.7874 |
2.7874 |
1.0991 |
1.0991 |
4.7370 |
4.2314 |
4.2314 |
2.1646 |
2.1664 |
2.1664 |
| C5 |
2.7796 |
2.5387 |
1.5209 |
3.9254 |
| 5.0755 |
2.1741 |
2.1741 |
4.1992 |
4.1992 |
1.0951 |
1.0943 |
1.0943 |
6.0101 |
5.2138 |
5.2138 |
| C6 |
2.7796 |
2.5387 |
3.9254 |
1.5209 |
5.0755 |
| 4.1992 |
4.1992 |
2.1741 |
2.1741 |
6.0101 |
5.2138 |
5.2138 |
1.0951 |
1.0943 |
1.0943 |
| H7 |
3.0839 |
2.1285 |
1.0991 |
2.7874 |
2.1741 |
4.1992 |
| 1.7480 |
3.0858 |
2.5429 |
2.5112 |
3.0841 |
2.5357 |
4.8788 |
4.4102 |
4.7468 |
| H8 |
3.0839 |
2.1285 |
1.0991 |
2.7874 |
2.1741 |
4.1992 |
1.7480 |
| 2.5429 |
3.0858 |
2.5112 |
2.5357 |
3.0841 |
4.8788 |
4.7468 |
4.4102 |
| H9 |
3.0839 |
2.1285 |
2.7874 |
1.0991 |
4.1992 |
2.1741 |
3.0858 |
2.5429 |
| 1.7480 |
4.8788 |
4.4102 |
4.7468 |
2.5112 |
3.0841 |
2.5357 |
| H10 |
3.0839 |
2.1285 |
2.7874 |
1.0991 |
4.1992 |
2.1741 |
2.5429 |
3.0858 |
1.7480 |
| 4.8788 |
4.7468 |
4.4102 |
2.5112 |
2.5357 |
3.0841 |
| H11 |
3.8618 |
3.4840 |
2.1646 |
4.7370 |
1.0951 |
6.0101 |
2.5112 |
2.5112 |
4.8788 |
4.8788 |
| 1.7776 |
1.7776 |
6.8805 |
6.1959 |
6.1959 |
| H12 |
2.7509 |
2.8011 |
2.1664 |
4.2314 |
1.0943 |
5.2138 |
3.0841 |
2.5357 |
4.4102 |
4.7468 |
1.7776 |
| 1.7632 |
6.1959 |
5.4152 |
5.1201 |
| H13 |
2.7509 |
2.8011 |
2.1664 |
4.2314 |
1.0943 |
5.2138 |
2.5357 |
3.0841 |
4.7468 |
4.4102 |
1.7776 |
1.7632 |
| 6.1959 |
5.1201 |
5.4152 |
| H14 |
3.8618 |
3.4840 |
4.7370 |
2.1646 |
6.0101 |
1.0951 |
4.8788 |
4.8788 |
2.5112 |
2.5112 |
6.8805 |
6.1959 |
6.1959 |
| 1.7776 |
1.7776 |
| H15 |
2.7509 |
2.8011 |
4.2314 |
2.1664 |
5.2138 |
1.0943 |
4.4102 |
4.7468 |
3.0841 |
2.5357 |
6.1959 |
5.4152 |
5.1201 |
1.7776 |
| 1.7632 |
| H16 |
2.7509 |
2.8011 |
4.2314 |
2.1664 |
5.2138 |
1.0943 |
4.7468 |
4.4102 |
2.5357 |
3.0841 |
6.1959 |
5.1201 |
5.4152 |
1.7776 |
1.7632 |
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Maximum atom distance is 6.8805Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.806 |
|
O1 |
C2 |
C4 |
121.806 |
|
C2 |
C3 |
C5 |
113.308 |
|
C2 |
C4 |
C6 |
113.308 |
|
C3 |
C2 |
C4 |
116.388 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.760 |
|
C2 |
C3 |
H8 |
107.760 |
|
C2 |
C4 |
H9 |
107.760 |
|
C2 |
C4 |
H10 |
107.760 |
|
C3 |
C5 |
H11 |
110.617 |
|
C3 |
C5 |
H12 |
110.813 |
|
C3 |
C5 |
H13 |
110.813 |
|
C4 |
C6 |
H14 |
110.617 |
|
C4 |
C6 |
H15 |
110.813 |
|
C4 |
C6 |
H16 |
110.813 |
|
C5 |
C3 |
H7 |
111.137 |
|
C5 |
C3 |
H8 |
111.137 |
|
C6 |
C4 |
H9 |
111.137 |
|
C6 |
C4 |
H10 |
111.137 |
|
H7 |
C3 |
H8 |
105.346 |
|
H9 |
C4 |
H10 |
105.346 |
|
H11 |
C5 |
H12 |
108.572 |
|
H11 |
C5 |
H13 |
108.572 |
|
H12 |
C5 |
H13 |
107.351 |
|
H14 |
C6 |
H15 |
108.572 |
|
H14 |
C6 |
H16 |
108.572 |
|
H15 |
C6 |
H16 |
107.351 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.