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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
HF/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 |
1.2692 |
|
1.2692 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0815 |
|
0.0815 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2863 |
-0.7222 |
|
-0.7222 |
0.0000 |
1.2863 |
| C4 |
0.0000 |
-1.2863 |
-0.7222 |
|
-0.7222 |
0.0000 |
-1.2863 |
| C5 |
0.0000 |
2.5489 |
0.1256 |
|
0.1256 |
0.0000 |
2.5489 |
| C6 |
0.0000 |
-2.5489 |
0.1256 |
|
0.1256 |
0.0000 |
-2.5489 |
| H7 |
0.8648 |
1.2626 |
-1.3796 |
|
-1.3796 |
0.8648 |
1.2626 |
| H8 |
-0.8648 |
1.2626 |
-1.3796 |
|
-1.3796 |
-0.8648 |
1.2626 |
| H9 |
-0.8648 |
-1.2626 |
-1.3796 |
|
-1.3796 |
-0.8648 |
-1.2626 |
| H10 |
0.8648 |
-1.2626 |
-1.3796 |
|
-1.3796 |
0.8648 |
-1.2626 |
| H11 |
0.0000 |
3.4268 |
-0.5093 |
|
-0.5093 |
0.0000 |
3.4268 |
| H12 |
-0.8726 |
2.5883 |
0.7636 |
|
0.7636 |
-0.8726 |
2.5883 |
| H13 |
0.8726 |
2.5883 |
0.7636 |
|
0.7636 |
0.8726 |
2.5883 |
| H14 |
0.0000 |
-3.4268 |
-0.5093 |
|
-0.5093 |
0.0000 |
-3.4268 |
| H15 |
0.8726 |
-2.5883 |
0.7636 |
|
0.7636 |
0.8726 |
-2.5883 |
| H16 |
-0.8726 |
-2.5883 |
0.7636 |
|
0.7636 |
-0.8726 |
-2.5883 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.1877 |
2.3708 |
2.3708 |
2.7937 |
2.7937 |
3.0592 |
3.0592 |
3.0592 |
3.0592 |
3.8609 |
2.7778 |
2.7778 |
3.8609 |
2.7778 |
2.7778 |
| C2 |
1.1877 |
|
1.5168 |
1.5168 |
2.5493 |
2.5493 |
2.1159 |
2.1159 |
2.1159 |
2.1159 |
3.4774 |
2.8153 |
2.8153 |
3.4774 |
2.8153 |
2.8153 |
| C3 |
2.3708 |
1.5168 |
| 2.5726 |
1.5208 |
3.9278 |
1.0866 |
1.0866 |
2.7707 |
2.7707 |
2.1511 |
2.1597 |
2.1597 |
4.7179 |
4.2405 |
4.2405 |
| C4 |
2.3708 |
1.5168 |
2.5726 |
| 3.9278 |
1.5208 |
2.7707 |
2.7707 |
1.0866 |
1.0866 |
4.7179 |
4.2405 |
4.2405 |
2.1511 |
2.1597 |
2.1597 |
| C5 |
2.7937 |
2.5493 |
1.5208 |
3.9278 |
| 5.0978 |
2.1606 |
2.1606 |
4.1882 |
4.1882 |
1.0834 |
1.0817 |
1.0817 |
6.0093 |
5.2497 |
5.2497 |
| C6 |
2.7937 |
2.5493 |
3.9278 |
1.5208 |
5.0978 |
| 4.1882 |
4.1882 |
2.1606 |
2.1606 |
6.0093 |
5.2497 |
5.2497 |
1.0834 |
1.0817 |
1.0817 |
| H7 |
3.0592 |
2.1159 |
1.0866 |
2.7707 |
2.1606 |
4.1882 |
| 1.7297 |
3.0608 |
2.5252 |
2.4878 |
3.0610 |
2.5201 |
4.8472 |
4.4072 |
4.7373 |
| H8 |
3.0592 |
2.1159 |
1.0866 |
2.7707 |
2.1606 |
4.1882 |
1.7297 |
| 2.5252 |
3.0608 |
2.4878 |
2.5201 |
3.0610 |
4.8472 |
4.7373 |
4.4072 |
| H9 |
3.0592 |
2.1159 |
2.7707 |
1.0866 |
4.1882 |
2.1606 |
3.0608 |
2.5252 |
| 1.7297 |
4.8472 |
4.4072 |
4.7373 |
2.4878 |
3.0610 |
2.5201 |
| H10 |
3.0592 |
2.1159 |
2.7707 |
1.0866 |
4.1882 |
2.1606 |
2.5252 |
3.0608 |
1.7297 |
| 4.8472 |
4.7373 |
4.4072 |
2.4878 |
2.5201 |
3.0610 |
| H11 |
3.8609 |
3.4774 |
2.1511 |
4.7179 |
1.0834 |
6.0093 |
2.4878 |
2.4878 |
4.8472 |
4.8472 |
| 1.7564 |
1.7564 |
6.8536 |
6.2099 |
6.2099 |
| H12 |
2.7778 |
2.8153 |
2.1597 |
4.2405 |
1.0817 |
5.2497 |
3.0610 |
2.5201 |
4.4072 |
4.7373 |
1.7564 |
| 1.7452 |
6.2099 |
5.4629 |
5.1766 |
| H13 |
2.7778 |
2.8153 |
2.1597 |
4.2405 |
1.0817 |
5.2497 |
2.5201 |
3.0610 |
4.7373 |
4.4072 |
1.7564 |
1.7452 |
| 6.2099 |
5.1766 |
5.4629 |
| H14 |
3.8609 |
3.4774 |
4.7179 |
2.1511 |
6.0093 |
1.0834 |
4.8472 |
4.8472 |
2.4878 |
2.4878 |
6.8536 |
6.2099 |
6.2099 |
| 1.7564 |
1.7564 |
| H15 |
2.7778 |
2.8153 |
4.2405 |
2.1597 |
5.2497 |
1.0817 |
4.4072 |
4.7373 |
3.0610 |
2.5201 |
6.2099 |
5.4629 |
5.1766 |
1.7564 |
| 1.7452 |
| H16 |
2.7778 |
2.8153 |
4.2405 |
2.1597 |
5.2497 |
1.0817 |
4.7373 |
4.4072 |
2.5201 |
3.0610 |
6.2099 |
5.1766 |
5.4629 |
1.7564 |
1.7452 |
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Maximum atom distance is 6.8536Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
122.000 |
|
O1 |
C2 |
C4 |
122.000 |
|
C2 |
C3 |
C5 |
114.120 |
|
C2 |
C4 |
C6 |
114.120 |
|
C3 |
C2 |
C4 |
116.001 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.583 |
|
C2 |
C3 |
H8 |
107.583 |
|
C2 |
C4 |
H9 |
107.583 |
|
C2 |
C4 |
H10 |
107.583 |
|
C3 |
C5 |
H11 |
110.246 |
|
C3 |
C5 |
H12 |
111.043 |
|
C3 |
C5 |
H13 |
111.043 |
|
C4 |
C6 |
H14 |
110.246 |
|
C4 |
C6 |
H15 |
111.043 |
|
C4 |
C6 |
H16 |
111.043 |
|
C5 |
C3 |
H7 |
110.818 |
|
C5 |
C3 |
H8 |
110.818 |
|
C6 |
C4 |
H9 |
110.818 |
|
C6 |
C4 |
H10 |
110.818 |
|
H7 |
C3 |
H8 |
105.484 |
|
H9 |
C4 |
H10 |
105.484 |
|
H11 |
C5 |
H12 |
108.430 |
|
H11 |
C5 |
H13 |
108.430 |
|
H12 |
C5 |
H13 |
107.546 |
|
H14 |
C6 |
H15 |
108.430 |
|
H14 |
C6 |
H16 |
108.430 |
|
H15 |
C6 |
H16 |
107.546 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.