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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
MP2=FULL/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.2805 |
|
1.2805 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0627 |
|
0.0627 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2911 |
-0.7386 |
|
-0.7386 |
0.0000 |
1.2911 |
| C4 |
0.0000 |
-1.2911 |
-0.7386 |
|
-0.7386 |
0.0000 |
-1.2911 |
| C5 |
0.0000 |
2.5350 |
0.1381 |
|
0.1381 |
0.0000 |
2.5350 |
| C6 |
0.0000 |
-2.5350 |
0.1381 |
|
0.1381 |
0.0000 |
-2.5350 |
| H7 |
0.8744 |
1.2716 |
-1.4012 |
|
-1.4012 |
0.8744 |
1.2716 |
| H8 |
-0.8744 |
1.2716 |
-1.4012 |
|
-1.4012 |
-0.8744 |
1.2716 |
| H9 |
-0.8744 |
-1.2716 |
-1.4012 |
|
-1.4012 |
-0.8744 |
-1.2716 |
| H10 |
0.8744 |
-1.2716 |
-1.4012 |
|
-1.4012 |
0.8744 |
-1.2716 |
| H11 |
0.0000 |
3.4404 |
-0.4735 |
|
-0.4735 |
0.0000 |
3.4404 |
| H12 |
-0.8796 |
2.5481 |
0.7845 |
|
0.7845 |
-0.8796 |
2.5481 |
| H13 |
0.8796 |
2.5481 |
0.7845 |
|
0.7845 |
0.8796 |
2.5481 |
| H14 |
0.0000 |
-3.4404 |
-0.4735 |
|
-0.4735 |
0.0000 |
-3.4404 |
| H15 |
0.8796 |
-2.5481 |
0.7845 |
|
0.7845 |
0.8796 |
-2.5481 |
| H16 |
-0.8796 |
-2.5481 |
0.7845 |
|
0.7845 |
-0.8796 |
-2.5481 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2178 |
2.3966 |
2.3966 |
2.7805 |
2.7805 |
3.0941 |
3.0941 |
3.0941 |
3.0941 |
3.8617 |
2.7409 |
2.7409 |
3.8617 |
2.7409 |
2.7409 |
| C2 |
1.2178 |
|
1.5196 |
1.5196 |
2.5361 |
2.5361 |
2.1271 |
2.1271 |
2.1271 |
2.1271 |
3.4819 |
2.7906 |
2.7906 |
3.4819 |
2.7906 |
2.7906 |
| C3 |
2.3966 |
1.5196 |
| 2.5823 |
1.5217 |
3.9252 |
1.0973 |
1.0973 |
2.7877 |
2.7877 |
2.1655 |
2.1618 |
2.1618 |
4.7389 |
4.2229 |
4.2229 |
| C4 |
2.3966 |
1.5196 |
2.5823 |
| 3.9252 |
1.5217 |
2.7877 |
2.7877 |
1.0973 |
1.0973 |
4.7389 |
4.2229 |
4.2229 |
2.1655 |
2.1618 |
2.1618 |
| C5 |
2.7805 |
2.5361 |
1.5217 |
3.9252 |
| 5.0699 |
2.1749 |
2.1749 |
4.1981 |
4.1981 |
1.0926 |
1.0916 |
1.0916 |
6.0065 |
5.1990 |
5.1990 |
| C6 |
2.7805 |
2.5361 |
3.9252 |
1.5217 |
5.0699 |
| 4.1981 |
4.1981 |
2.1749 |
2.1749 |
6.0065 |
5.1990 |
5.1990 |
1.0926 |
1.0916 |
1.0916 |
| H7 |
3.0941 |
2.1271 |
1.0973 |
2.7877 |
2.1749 |
4.1981 |
| 1.7489 |
3.0865 |
2.5432 |
2.5157 |
3.0795 |
2.5312 |
4.8814 |
4.4009 |
4.7375 |
| H8 |
3.0941 |
2.1271 |
1.0973 |
2.7877 |
2.1749 |
4.1981 |
1.7489 |
| 2.5432 |
3.0865 |
2.5157 |
2.5312 |
3.0795 |
4.8814 |
4.7375 |
4.4009 |
| H9 |
3.0941 |
2.1271 |
2.7877 |
1.0973 |
4.1981 |
2.1749 |
3.0865 |
2.5432 |
| 1.7489 |
4.8814 |
4.4009 |
4.7375 |
2.5157 |
3.0795 |
2.5312 |
| H10 |
3.0941 |
2.1271 |
2.7877 |
1.0973 |
4.1981 |
2.1749 |
2.5432 |
3.0865 |
1.7489 |
| 4.8814 |
4.7375 |
4.4009 |
2.5157 |
2.5312 |
3.0795 |
| H11 |
3.8617 |
3.4819 |
2.1655 |
4.7389 |
1.0926 |
6.0065 |
2.5157 |
2.5157 |
4.8814 |
4.8814 |
| 1.7755 |
1.7755 |
6.8807 |
6.1821 |
6.1821 |
| H12 |
2.7409 |
2.7906 |
2.1618 |
4.2229 |
1.0916 |
5.1990 |
3.0795 |
2.5312 |
4.4009 |
4.7375 |
1.7755 |
| 1.7592 |
6.1821 |
5.3914 |
5.0963 |
| H13 |
2.7409 |
2.7906 |
2.1618 |
4.2229 |
1.0916 |
5.1990 |
2.5312 |
3.0795 |
4.7375 |
4.4009 |
1.7755 |
1.7592 |
| 6.1821 |
5.0963 |
5.3914 |
| H14 |
3.8617 |
3.4819 |
4.7389 |
2.1655 |
6.0065 |
1.0926 |
4.8814 |
4.8814 |
2.5157 |
2.5157 |
6.8807 |
6.1821 |
6.1821 |
| 1.7755 |
1.7755 |
| H15 |
2.7409 |
2.7906 |
4.2229 |
2.1618 |
5.1990 |
1.0916 |
4.4009 |
4.7375 |
3.0795 |
2.5312 |
6.1821 |
5.3914 |
5.0963 |
1.7755 |
| 1.7592 |
| H16 |
2.7409 |
2.7906 |
4.2229 |
2.1618 |
5.1990 |
1.0916 |
4.7375 |
4.4009 |
2.5312 |
3.0795 |
6.1821 |
5.0963 |
5.3914 |
1.7755 |
1.7592 |
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Maximum atom distance is 6.8807Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.825 |
|
O1 |
C2 |
C4 |
121.825 |
|
C2 |
C3 |
C5 |
112.998 |
|
C2 |
C4 |
C6 |
112.998 |
|
C3 |
C2 |
C4 |
116.350 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.657 |
|
C2 |
C3 |
H8 |
107.657 |
|
C2 |
C4 |
H9 |
107.657 |
|
C2 |
C4 |
H10 |
107.657 |
|
C3 |
C5 |
H11 |
110.782 |
|
C3 |
C5 |
H12 |
110.547 |
|
C3 |
C5 |
H13 |
110.547 |
|
C4 |
C6 |
H14 |
110.782 |
|
C4 |
C6 |
H15 |
110.547 |
|
C4 |
C6 |
H16 |
110.547 |
|
C5 |
C3 |
H7 |
111.250 |
|
C5 |
C3 |
H8 |
111.250 |
|
C6 |
C4 |
H9 |
111.250 |
|
C6 |
C4 |
H10 |
111.250 |
|
H7 |
C3 |
H8 |
105.668 |
|
H9 |
C4 |
H10 |
105.668 |
|
H11 |
C5 |
H12 |
108.751 |
|
H11 |
C5 |
H13 |
108.751 |
|
H12 |
C5 |
H13 |
107.370 |
|
H14 |
C6 |
H15 |
108.751 |
|
H14 |
C6 |
H16 |
108.751 |
|
H15 |
C6 |
H16 |
107.370 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.