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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
B3LYPultrafine/aug-cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.2885 |
|
1.2885 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0813 |
|
0.0813 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2918 |
-0.7275 |
|
-0.7275 |
0.0000 |
1.2918 |
| C4 |
0.0000 |
-1.2918 |
-0.7275 |
|
-0.7275 |
0.0000 |
-1.2918 |
| C5 |
0.0000 |
2.5580 |
0.1221 |
|
0.1221 |
0.0000 |
2.5580 |
| C6 |
0.0000 |
-2.5580 |
0.1221 |
|
0.1221 |
0.0000 |
-2.5580 |
| H7 |
0.8688 |
1.2676 |
-1.3924 |
|
-1.3924 |
0.8688 |
1.2676 |
| H8 |
-0.8688 |
1.2676 |
-1.3924 |
|
-1.3924 |
-0.8688 |
1.2676 |
| H9 |
-0.8688 |
-1.2676 |
-1.3924 |
|
-1.3924 |
-0.8688 |
-1.2676 |
| H10 |
0.8688 |
-1.2676 |
-1.3924 |
|
-1.3924 |
0.8688 |
-1.2676 |
| H11 |
0.0000 |
3.4444 |
-0.5125 |
|
-0.5125 |
0.0000 |
3.4444 |
| H12 |
-0.8773 |
2.5962 |
0.7660 |
|
0.7660 |
-0.8773 |
2.5962 |
| H13 |
0.8773 |
2.5962 |
0.7660 |
|
0.7660 |
0.8773 |
2.5962 |
| H14 |
0.0000 |
-3.4444 |
-0.5125 |
|
-0.5125 |
0.0000 |
-3.4444 |
| H15 |
0.8773 |
-2.5962 |
0.7660 |
|
0.7660 |
0.8773 |
-2.5962 |
| H16 |
-0.8773 |
-2.5962 |
0.7660 |
|
0.7660 |
-0.8773 |
-2.5962 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2071 |
2.3943 |
2.3943 |
2.8114 |
2.8114 |
3.0901 |
3.0901 |
3.0901 |
3.0901 |
3.8868 |
2.7898 |
2.7898 |
3.8868 |
2.7898 |
2.7898 |
| C2 |
1.2071 |
|
1.5241 |
1.5241 |
2.5583 |
2.5583 |
2.1292 |
2.1292 |
2.1292 |
2.1292 |
3.4952 |
2.8247 |
2.8247 |
3.4952 |
2.8247 |
2.8247 |
| C3 |
2.3943 |
1.5241 |
| 2.5836 |
1.5249 |
3.9424 |
1.0943 |
1.0943 |
2.7834 |
2.7834 |
2.1633 |
2.1683 |
2.1683 |
4.7410 |
4.2564 |
4.2564 |
| C4 |
2.3943 |
1.5241 |
2.5836 |
| 3.9424 |
1.5249 |
2.7834 |
2.7834 |
1.0943 |
1.0943 |
4.7410 |
4.2564 |
4.2564 |
2.1633 |
2.1683 |
2.1683 |
| C5 |
2.8114 |
2.5583 |
1.5249 |
3.9424 |
| 5.1160 |
2.1712 |
2.1712 |
4.2052 |
4.2052 |
1.0901 |
1.0889 |
1.0889 |
6.0358 |
5.2678 |
5.2678 |
| C6 |
2.8114 |
2.5583 |
3.9424 |
1.5249 |
5.1160 |
| 4.2052 |
4.2052 |
2.1712 |
2.1712 |
6.0358 |
5.2678 |
5.2678 |
1.0901 |
1.0889 |
1.0889 |
| H7 |
3.0901 |
2.1292 |
1.0943 |
2.7834 |
2.1712 |
4.2052 |
| 1.7377 |
3.0735 |
2.5352 |
2.5035 |
3.0778 |
2.5346 |
4.8715 |
4.4258 |
4.7578 |
| H8 |
3.0901 |
2.1292 |
1.0943 |
2.7834 |
2.1712 |
4.2052 |
1.7377 |
| 2.5352 |
3.0735 |
2.5035 |
2.5346 |
3.0778 |
4.8715 |
4.7578 |
4.4258 |
| H9 |
3.0901 |
2.1292 |
2.7834 |
1.0943 |
4.2052 |
2.1712 |
3.0735 |
2.5352 |
| 1.7377 |
4.8715 |
4.4258 |
4.7578 |
2.5035 |
3.0778 |
2.5346 |
| H10 |
3.0901 |
2.1292 |
2.7834 |
1.0943 |
4.2052 |
2.1712 |
2.5352 |
3.0735 |
1.7377 |
| 4.8715 |
4.7578 |
4.4258 |
2.5035 |
2.5346 |
3.0778 |
| H11 |
3.8868 |
3.4952 |
2.1633 |
4.7410 |
1.0901 |
6.0358 |
2.5035 |
2.5035 |
4.8715 |
4.8715 |
| 1.7673 |
1.7673 |
6.8887 |
6.2364 |
6.2364 |
| H12 |
2.7898 |
2.8247 |
2.1683 |
4.2564 |
1.0889 |
5.2678 |
3.0778 |
2.5346 |
4.4258 |
4.7578 |
1.7673 |
| 1.7546 |
6.2364 |
5.4809 |
5.1924 |
| H13 |
2.7898 |
2.8247 |
2.1683 |
4.2564 |
1.0889 |
5.2678 |
2.5346 |
3.0778 |
4.7578 |
4.4258 |
1.7673 |
1.7546 |
| 6.2364 |
5.1924 |
5.4809 |
| H14 |
3.8868 |
3.4952 |
4.7410 |
2.1633 |
6.0358 |
1.0901 |
4.8715 |
4.8715 |
2.5035 |
2.5035 |
6.8887 |
6.2364 |
6.2364 |
| 1.7673 |
1.7673 |
| H15 |
2.7898 |
2.8247 |
4.2564 |
2.1683 |
5.2678 |
1.0889 |
4.4258 |
4.7578 |
3.0778 |
2.5346 |
6.2364 |
5.4809 |
5.1924 |
1.7673 |
| 1.7546 |
| H16 |
2.7898 |
2.8247 |
4.2564 |
2.1683 |
5.2678 |
1.0889 |
4.7578 |
4.4258 |
2.5346 |
3.0778 |
6.2364 |
5.1924 |
5.4809 |
1.7673 |
1.7546 |
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Maximum atom distance is 6.8887Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
122.053 |
|
O1 |
C2 |
C4 |
122.053 |
|
C2 |
C3 |
C5 |
114.085 |
|
C2 |
C4 |
C6 |
114.085 |
|
C3 |
C2 |
C4 |
115.894 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.681 |
|
C2 |
C3 |
H8 |
107.681 |
|
C2 |
C4 |
H9 |
107.681 |
|
C2 |
C4 |
H10 |
107.681 |
|
C3 |
C5 |
H11 |
110.536 |
|
C3 |
C5 |
H12 |
111.014 |
|
C3 |
C5 |
H13 |
111.014 |
|
C4 |
C6 |
H14 |
110.536 |
|
C4 |
C6 |
H15 |
111.014 |
|
C4 |
C6 |
H16 |
111.014 |
|
C5 |
C3 |
H7 |
110.911 |
|
C5 |
C3 |
H8 |
110.911 |
|
C6 |
C4 |
H9 |
110.911 |
|
C6 |
C4 |
H10 |
110.911 |
|
H7 |
C3 |
H8 |
105.110 |
|
H9 |
C4 |
H10 |
105.110 |
|
H11 |
C5 |
H12 |
108.402 |
|
H11 |
C5 |
H13 |
108.402 |
|
H12 |
C5 |
H13 |
107.356 |
|
H14 |
C6 |
H15 |
108.402 |
|
H14 |
C6 |
H16 |
108.402 |
|
H15 |
C6 |
H16 |
107.356 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.