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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/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.2656 |
|
1.2237 |
0.3231 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0727 |
|
0.0703 |
0.0186 |
0.0000 |
| C3 |
0.0000 |
1.2907 |
-0.7293 |
|
-0.7052 |
-0.1862 |
1.2907 |
| C4 |
0.0000 |
-1.2907 |
-0.7293 |
|
-0.7052 |
-0.1862 |
-1.2907 |
| C5 |
0.0000 |
2.5459 |
0.1352 |
|
0.1307 |
0.0345 |
2.5459 |
| C6 |
0.0000 |
-2.5459 |
0.1352 |
|
0.1307 |
0.0345 |
-2.5459 |
| H7 |
0.8663 |
1.2760 |
-1.3880 |
|
-1.5631 |
0.4833 |
1.2760 |
| H8 |
-0.8663 |
1.2760 |
-1.3880 |
|
-1.1209 |
-1.1919 |
1.2760 |
| H9 |
-0.8663 |
-1.2760 |
-1.3880 |
|
-1.1209 |
-1.1919 |
-1.2760 |
| H10 |
0.8663 |
-1.2760 |
-1.3880 |
|
-1.5631 |
0.4833 |
-1.2760 |
| H11 |
0.0000 |
3.4338 |
-0.4885 |
|
-0.4723 |
-0.1247 |
3.4338 |
| H12 |
-0.8738 |
2.5772 |
0.7745 |
|
0.9719 |
-0.6472 |
2.5772 |
| H13 |
0.8738 |
2.5772 |
0.7745 |
|
0.5257 |
1.0426 |
2.5772 |
| H14 |
0.0000 |
-3.4338 |
-0.4885 |
|
-0.4723 |
-0.1247 |
-3.4338 |
| H15 |
0.8738 |
-2.5772 |
0.7745 |
|
0.5257 |
1.0426 |
-2.5772 |
| H16 |
-0.8738 |
-2.5772 |
0.7745 |
|
0.9719 |
-0.6472 |
-2.5772 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.1929 |
2.3760 |
2.3760 |
2.7856 |
2.7856 |
3.0692 |
3.0692 |
3.0692 |
3.0692 |
3.8559 |
2.7653 |
2.7653 |
3.8559 |
2.7653 |
2.7653 |
| C2 |
1.1929 |
|
1.5195 |
1.5195 |
2.5467 |
2.5467 |
2.1242 |
2.1242 |
2.1242 |
2.1242 |
3.4793 |
2.8104 |
2.8104 |
3.4793 |
2.8104 |
2.8104 |
| C3 |
2.3760 |
1.5195 |
| 2.5813 |
1.5242 |
3.9328 |
1.0883 |
1.0883 |
2.7878 |
2.7878 |
2.1566 |
2.1634 |
2.1634 |
4.7306 |
4.2409 |
4.2409 |
| C4 |
2.3760 |
1.5195 |
2.5813 |
| 3.9328 |
1.5242 |
2.7878 |
2.7878 |
1.0883 |
1.0883 |
4.7306 |
4.2409 |
4.2409 |
2.1566 |
2.1634 |
2.1634 |
| C5 |
2.7856 |
2.5467 |
1.5242 |
3.9328 |
| 5.0918 |
2.1641 |
2.1641 |
4.2044 |
4.2044 |
1.0850 |
1.0832 |
1.0832 |
6.0121 |
5.2363 |
5.2363 |
| C6 |
2.7856 |
2.5467 |
3.9328 |
1.5242 |
5.0918 |
| 4.2044 |
4.2044 |
2.1641 |
2.1641 |
6.0121 |
5.2363 |
5.2363 |
1.0850 |
1.0832 |
1.0832 |
| H7 |
3.0692 |
2.1242 |
1.0883 |
2.7878 |
2.1641 |
4.2044 |
| 1.7326 |
3.0845 |
2.5519 |
2.4931 |
3.0655 |
2.5238 |
4.8725 |
4.4185 |
4.7488 |
| H8 |
3.0692 |
2.1242 |
1.0883 |
2.7878 |
2.1641 |
4.2044 |
1.7326 |
| 2.5519 |
3.0845 |
2.4931 |
2.5238 |
3.0655 |
4.8725 |
4.7488 |
4.4185 |
| H9 |
3.0692 |
2.1242 |
2.7878 |
1.0883 |
4.2044 |
2.1641 |
3.0845 |
2.5519 |
| 1.7326 |
4.8725 |
4.4185 |
4.7488 |
2.4931 |
3.0655 |
2.5238 |
| H10 |
3.0692 |
2.1242 |
2.7878 |
1.0883 |
4.2044 |
2.1641 |
2.5519 |
3.0845 |
1.7326 |
| 4.8725 |
4.7488 |
4.4185 |
2.4931 |
2.5238 |
3.0655 |
| H11 |
3.8559 |
3.4793 |
2.1566 |
4.7306 |
1.0850 |
6.0121 |
2.4931 |
2.4931 |
4.8725 |
4.8725 |
| 1.7585 |
1.7585 |
6.8676 |
6.2041 |
6.2041 |
| H12 |
2.7653 |
2.8104 |
2.1634 |
4.2409 |
1.0832 |
5.2363 |
3.0655 |
2.5238 |
4.4185 |
4.7488 |
1.7585 |
| 1.7477 |
6.2041 |
5.4427 |
5.1545 |
| H13 |
2.7653 |
2.8104 |
2.1634 |
4.2409 |
1.0832 |
5.2363 |
2.5238 |
3.0655 |
4.7488 |
4.4185 |
1.7585 |
1.7477 |
| 6.2041 |
5.1545 |
5.4427 |
| H14 |
3.8559 |
3.4793 |
4.7306 |
2.1566 |
6.0121 |
1.0850 |
4.8725 |
4.8725 |
2.4931 |
2.4931 |
6.8676 |
6.2041 |
6.2041 |
| 1.7585 |
1.7585 |
| H15 |
2.7653 |
2.8104 |
4.2409 |
2.1634 |
5.2363 |
1.0832 |
4.4185 |
4.7488 |
3.0655 |
2.5238 |
6.2041 |
5.4427 |
5.1545 |
1.7585 |
| 1.7477 |
| H16 |
2.7653 |
2.8104 |
4.2409 |
2.1634 |
5.2363 |
1.0832 |
4.7488 |
4.4185 |
2.5238 |
3.0655 |
6.2041 |
5.1545 |
5.4427 |
1.7585 |
1.7477 |
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Maximum atom distance is 6.8676Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.857 |
|
O1 |
C2 |
C4 |
121.857 |
|
C2 |
C3 |
C5 |
113.588 |
|
C2 |
C4 |
C6 |
113.588 |
|
C3 |
C2 |
C4 |
116.287 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.936 |
|
C2 |
C3 |
H8 |
107.936 |
|
C2 |
C4 |
H9 |
107.936 |
|
C2 |
C4 |
H10 |
107.936 |
|
C3 |
C5 |
H11 |
110.356 |
|
C3 |
C5 |
H12 |
111.013 |
|
C3 |
C5 |
H13 |
111.013 |
|
C4 |
C6 |
H14 |
110.356 |
|
C4 |
C6 |
H15 |
111.013 |
|
C4 |
C6 |
H16 |
111.013 |
|
C5 |
C3 |
H7 |
110.756 |
|
C5 |
C3 |
H8 |
110.756 |
|
C6 |
C4 |
H9 |
110.756 |
|
C6 |
C4 |
H10 |
110.756 |
|
H7 |
C3 |
H8 |
105.492 |
|
H9 |
C4 |
H10 |
105.492 |
|
H11 |
C5 |
H12 |
108.396 |
|
H11 |
C5 |
H13 |
108.396 |
|
H12 |
C5 |
H13 |
107.560 |
|
H14 |
C6 |
H15 |
108.396 |
|
H14 |
C6 |
H16 |
108.396 |
|
H15 |
C6 |
H16 |
107.560 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.