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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
mPW1PW91/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.2754 |
|
1.2754 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0686 |
|
0.0686 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2891 |
-0.7319 |
|
-0.7319 |
0.0000 |
1.2891 |
| C4 |
0.0000 |
-1.2891 |
-0.7319 |
|
-0.7319 |
0.0000 |
-1.2891 |
| C5 |
0.0000 |
2.5367 |
0.1340 |
|
0.1340 |
0.0000 |
2.5367 |
| C6 |
0.0000 |
-2.5367 |
0.1340 |
|
0.1340 |
0.0000 |
-2.5367 |
| H7 |
0.8696 |
1.2681 |
-1.4010 |
|
-1.4010 |
0.8696 |
1.2681 |
| H8 |
-0.8696 |
1.2681 |
-1.4010 |
|
-1.4010 |
-0.8696 |
1.2681 |
| H9 |
-0.8696 |
-1.2681 |
-1.4010 |
|
-1.4010 |
-0.8696 |
-1.2681 |
| H10 |
0.8696 |
-1.2681 |
-1.4010 |
|
-1.4010 |
0.8696 |
-1.2681 |
| H11 |
0.0000 |
3.4382 |
-0.4825 |
|
-0.4825 |
0.0000 |
3.4382 |
| H12 |
-0.8781 |
2.5595 |
0.7820 |
|
0.7820 |
-0.8781 |
2.5595 |
| H13 |
0.8781 |
2.5595 |
0.7820 |
|
0.7820 |
0.8781 |
2.5595 |
| H14 |
0.0000 |
-3.4382 |
-0.4825 |
|
-0.4825 |
0.0000 |
-3.4382 |
| H15 |
0.8781 |
-2.5595 |
0.7820 |
|
0.7820 |
0.8781 |
-2.5595 |
| H16 |
-0.8781 |
-2.5595 |
0.7820 |
|
0.7820 |
-0.8781 |
-2.5595 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2068 |
2.3855 |
2.3855 |
2.7817 |
2.7817 |
3.0867 |
3.0867 |
3.0867 |
3.0867 |
3.8615 |
2.7505 |
2.7505 |
3.8615 |
2.7505 |
2.7505 |
| C2 |
1.2068 |
|
1.5174 |
1.5174 |
2.5376 |
2.5376 |
2.1270 |
2.1270 |
2.1270 |
2.1270 |
3.4821 |
2.7984 |
2.7984 |
3.4821 |
2.7984 |
2.7984 |
| C3 |
2.3855 |
1.5174 |
| 2.5781 |
1.5187 |
3.9226 |
1.0974 |
1.0974 |
2.7826 |
2.7826 |
2.1636 |
2.1626 |
2.1626 |
4.7338 |
4.2278 |
4.2278 |
| C4 |
2.3855 |
1.5174 |
2.5781 |
| 3.9226 |
1.5187 |
2.7826 |
2.7826 |
1.0974 |
1.0974 |
4.7338 |
4.2278 |
4.2278 |
2.1636 |
2.1626 |
2.1626 |
| C5 |
2.7817 |
2.5376 |
1.5187 |
3.9226 |
| 5.0735 |
2.1730 |
2.1730 |
4.1940 |
4.1940 |
1.0921 |
1.0915 |
1.0915 |
6.0067 |
5.2117 |
5.2117 |
| C6 |
2.7817 |
2.5376 |
3.9226 |
1.5187 |
5.0735 |
| 4.1940 |
4.1940 |
2.1730 |
2.1730 |
6.0067 |
5.2117 |
5.2117 |
1.0921 |
1.0915 |
1.0915 |
| H7 |
3.0867 |
2.1270 |
1.0974 |
2.7826 |
2.1730 |
4.1940 |
| 1.7392 |
3.0753 |
2.5363 |
2.5118 |
3.0802 |
2.5364 |
4.8733 |
4.4064 |
4.7403 |
| H8 |
3.0867 |
2.1270 |
1.0974 |
2.7826 |
2.1730 |
4.1940 |
1.7392 |
| 2.5363 |
3.0753 |
2.5118 |
2.5364 |
3.0802 |
4.8733 |
4.7403 |
4.4064 |
| H9 |
3.0867 |
2.1270 |
2.7826 |
1.0974 |
4.1940 |
2.1730 |
3.0753 |
2.5363 |
| 1.7392 |
4.8733 |
4.4064 |
4.7403 |
2.5118 |
3.0802 |
2.5364 |
| H10 |
3.0867 |
2.1270 |
2.7826 |
1.0974 |
4.1940 |
2.1730 |
2.5363 |
3.0753 |
1.7392 |
| 4.8733 |
4.7403 |
4.4064 |
2.5118 |
2.5364 |
3.0802 |
| H11 |
3.8615 |
3.4821 |
2.1636 |
4.7338 |
1.0921 |
6.0067 |
2.5118 |
2.5118 |
4.8733 |
4.8733 |
| 1.7726 |
1.7726 |
6.8764 |
6.1921 |
6.1921 |
| H12 |
2.7505 |
2.7984 |
2.1626 |
4.2278 |
1.0915 |
5.2117 |
3.0802 |
2.5364 |
4.4064 |
4.7403 |
1.7726 |
| 1.7562 |
6.1921 |
5.4118 |
5.1189 |
| H13 |
2.7505 |
2.7984 |
2.1626 |
4.2278 |
1.0915 |
5.2117 |
2.5364 |
3.0802 |
4.7403 |
4.4064 |
1.7726 |
1.7562 |
| 6.1921 |
5.1189 |
5.4118 |
| H14 |
3.8615 |
3.4821 |
4.7338 |
2.1636 |
6.0067 |
1.0921 |
4.8733 |
4.8733 |
2.5118 |
2.5118 |
6.8764 |
6.1921 |
6.1921 |
| 1.7726 |
1.7726 |
| H15 |
2.7505 |
2.7984 |
4.2278 |
2.1626 |
5.2117 |
1.0915 |
4.4064 |
4.7403 |
3.0802 |
2.5364 |
6.1921 |
5.4118 |
5.1189 |
1.7726 |
| 1.7562 |
| H16 |
2.7505 |
2.7984 |
4.2278 |
2.1626 |
5.2117 |
1.0915 |
4.7403 |
4.4064 |
2.5364 |
3.0802 |
6.1921 |
5.1189 |
5.4118 |
1.7726 |
1.7562 |
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Maximum atom distance is 6.8764Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.840 |
|
O1 |
C2 |
C4 |
121.840 |
|
C2 |
C3 |
C5 |
113.399 |
|
C2 |
C4 |
C6 |
113.399 |
|
C3 |
C2 |
C4 |
116.320 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.787 |
|
C2 |
C3 |
H8 |
107.787 |
|
C2 |
C4 |
H9 |
107.787 |
|
C2 |
C4 |
H10 |
107.787 |
|
C3 |
C5 |
H11 |
110.868 |
|
C3 |
C5 |
H12 |
110.827 |
|
C3 |
C5 |
H13 |
110.827 |
|
C4 |
C6 |
H14 |
110.868 |
|
C4 |
C6 |
H15 |
110.827 |
|
C4 |
C6 |
H16 |
110.827 |
|
C5 |
C3 |
H7 |
111.304 |
|
C5 |
C3 |
H8 |
111.304 |
|
C6 |
C4 |
H9 |
111.304 |
|
C6 |
C4 |
H10 |
111.304 |
|
H7 |
C3 |
H8 |
104.814 |
|
H9 |
C4 |
H10 |
104.814 |
|
H11 |
C5 |
H12 |
108.537 |
|
H11 |
C5 |
H13 |
108.537 |
|
H12 |
C5 |
H13 |
107.122 |
|
H14 |
C6 |
H15 |
108.537 |
|
H14 |
C6 |
H16 |
108.537 |
|
H15 |
C6 |
H16 |
107.122 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.