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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
B3LYP/TZVP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.2882 |
|
1.2882 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0771 |
|
0.0771 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2929 |
-0.7280 |
|
-0.7280 |
0.0000 |
1.2929 |
| C4 |
0.0000 |
-1.2929 |
-0.7280 |
|
-0.7280 |
0.0000 |
-1.2929 |
| C5 |
0.0000 |
2.5562 |
0.1239 |
|
0.1239 |
0.0000 |
2.5562 |
| C6 |
0.0000 |
-2.5562 |
0.1239 |
|
0.1239 |
0.0000 |
-2.5562 |
| H7 |
0.8698 |
1.2688 |
-1.3948 |
|
-1.3948 |
0.8698 |
1.2688 |
| H8 |
-0.8698 |
1.2688 |
-1.3948 |
|
-1.3948 |
-0.8698 |
1.2688 |
| H9 |
-0.8698 |
-1.2688 |
-1.3948 |
|
-1.3948 |
-0.8698 |
-1.2688 |
| H10 |
0.8698 |
-1.2688 |
-1.3948 |
|
-1.3948 |
0.8698 |
-1.2688 |
| H11 |
0.0000 |
3.4456 |
-0.5089 |
|
-0.5089 |
0.0000 |
3.4456 |
| H12 |
-0.8779 |
2.5932 |
0.7696 |
|
0.7696 |
-0.8779 |
2.5932 |
| H13 |
0.8779 |
2.5932 |
0.7696 |
|
0.7696 |
0.8779 |
2.5932 |
| H14 |
0.0000 |
-3.4456 |
-0.5089 |
|
-0.5089 |
0.0000 |
-3.4456 |
| H15 |
0.8779 |
-2.5932 |
0.7696 |
|
0.7696 |
0.8779 |
-2.5932 |
| H16 |
-0.8779 |
-2.5932 |
0.7696 |
|
0.7696 |
-0.8779 |
-2.5932 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2112 |
2.3952 |
2.3952 |
2.8089 |
2.8089 |
3.0927 |
3.0927 |
3.0927 |
3.0927 |
3.8861 |
2.7864 |
2.7864 |
3.8861 |
2.7864 |
2.7864 |
| C2 |
1.2112 |
|
1.5231 |
1.5231 |
2.5567 |
2.5567 |
2.1290 |
2.1290 |
2.1290 |
2.1290 |
3.4951 |
2.8240 |
2.8240 |
3.4951 |
2.8240 |
2.8240 |
| C3 |
2.3952 |
1.5231 |
| 2.5858 |
1.5238 |
3.9423 |
1.0962 |
1.0962 |
2.7863 |
2.7863 |
2.1639 |
2.1690 |
2.1690 |
4.7436 |
4.2562 |
4.2562 |
| C4 |
2.3952 |
1.5231 |
2.5858 |
| 3.9423 |
1.5238 |
2.7863 |
2.7863 |
1.0962 |
1.0962 |
4.7436 |
4.2562 |
4.2562 |
2.1639 |
2.1690 |
2.1690 |
| C5 |
2.8089 |
2.5567 |
1.5238 |
3.9423 |
| 5.1124 |
2.1726 |
2.1726 |
4.2064 |
4.2064 |
1.0915 |
1.0904 |
1.0904 |
6.0351 |
5.2634 |
5.2634 |
| C6 |
2.8089 |
2.5567 |
3.9423 |
1.5238 |
5.1124 |
| 4.2064 |
4.2064 |
2.1726 |
2.1726 |
6.0351 |
5.2634 |
5.2634 |
1.0915 |
1.0904 |
1.0904 |
| H7 |
3.0927 |
2.1290 |
1.0962 |
2.7863 |
2.1726 |
4.2064 |
| 1.7396 |
3.0767 |
2.5376 |
2.5060 |
3.0811 |
2.5374 |
4.8752 |
4.4271 |
4.7596 |
| H8 |
3.0927 |
2.1290 |
1.0962 |
2.7863 |
2.1726 |
4.2064 |
1.7396 |
| 2.5376 |
3.0767 |
2.5060 |
2.5374 |
3.0811 |
4.8752 |
4.7596 |
4.4271 |
| H9 |
3.0927 |
2.1290 |
2.7863 |
1.0962 |
4.2064 |
2.1726 |
3.0767 |
2.5376 |
| 1.7396 |
4.8752 |
4.4271 |
4.7596 |
2.5060 |
3.0811 |
2.5374 |
| H10 |
3.0927 |
2.1290 |
2.7863 |
1.0962 |
4.2064 |
2.1726 |
2.5376 |
3.0767 |
1.7396 |
| 4.8752 |
4.7596 |
4.4271 |
2.5060 |
2.5374 |
3.0811 |
| H11 |
3.8861 |
3.4951 |
2.1639 |
4.7436 |
1.0915 |
6.0351 |
2.5060 |
2.5060 |
4.8752 |
4.8752 |
| 1.7697 |
1.7697 |
6.8912 |
6.2348 |
6.2348 |
| H12 |
2.7864 |
2.8240 |
2.1690 |
4.2562 |
1.0904 |
5.2634 |
3.0811 |
2.5374 |
4.4271 |
4.7596 |
1.7697 |
| 1.7558 |
6.2348 |
5.4755 |
5.1863 |
| H13 |
2.7864 |
2.8240 |
2.1690 |
4.2562 |
1.0904 |
5.2634 |
2.5374 |
3.0811 |
4.7596 |
4.4271 |
1.7697 |
1.7558 |
| 6.2348 |
5.1863 |
5.4755 |
| H14 |
3.8861 |
3.4951 |
4.7436 |
2.1639 |
6.0351 |
1.0915 |
4.8752 |
4.8752 |
2.5060 |
2.5060 |
6.8912 |
6.2348 |
6.2348 |
| 1.7697 |
1.7697 |
| H15 |
2.7864 |
2.8240 |
4.2562 |
2.1690 |
5.2634 |
1.0904 |
4.4271 |
4.7596 |
3.0811 |
2.5374 |
6.2348 |
5.4755 |
5.1863 |
1.7697 |
| 1.7558 |
| H16 |
2.7864 |
2.8240 |
4.2562 |
2.1690 |
5.2634 |
1.0904 |
4.7596 |
4.4271 |
2.5374 |
3.0811 |
6.2348 |
5.1863 |
5.4755 |
1.7697 |
1.7558 |
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Maximum atom distance is 6.8912Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.911 |
|
O1 |
C2 |
C4 |
121.911 |
|
C2 |
C3 |
C5 |
114.095 |
|
C2 |
C4 |
C6 |
114.095 |
|
C3 |
C2 |
C4 |
116.177 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.630 |
|
C2 |
C3 |
H8 |
107.630 |
|
C2 |
C4 |
H9 |
107.630 |
|
C2 |
C4 |
H10 |
107.630 |
|
C3 |
C5 |
H11 |
110.578 |
|
C3 |
C5 |
H12 |
111.050 |
|
C3 |
C5 |
H13 |
111.050 |
|
C4 |
C6 |
H14 |
110.578 |
|
C4 |
C6 |
H15 |
111.050 |
|
C4 |
C6 |
H16 |
111.050 |
|
C5 |
C3 |
H7 |
110.993 |
|
C5 |
C3 |
H8 |
110.993 |
|
C6 |
C4 |
H9 |
110.993 |
|
C6 |
C4 |
H10 |
110.993 |
|
H7 |
C3 |
H8 |
105.021 |
|
H9 |
C4 |
H10 |
105.021 |
|
H11 |
C5 |
H12 |
108.402 |
|
H11 |
C5 |
H13 |
108.402 |
|
H12 |
C5 |
H13 |
107.238 |
|
H14 |
C6 |
H15 |
108.402 |
|
H14 |
C6 |
H16 |
108.402 |
|
H15 |
C6 |
H16 |
107.238 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.