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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
M06-2X/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 |
1.2675 |
|
1.2675 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0571 |
|
0.0571 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2941 |
-0.7410 |
|
-0.7410 |
0.0000 |
1.2941 |
| C4 |
0.0000 |
-1.2941 |
-0.7410 |
|
-0.7410 |
0.0000 |
-1.2941 |
| C5 |
0.0000 |
2.5302 |
0.1471 |
|
0.1471 |
0.0000 |
2.5302 |
| C6 |
0.0000 |
-2.5302 |
0.1471 |
|
0.1471 |
0.0000 |
-2.5302 |
| H7 |
0.8736 |
1.2801 |
-1.4064 |
|
-1.4064 |
0.8736 |
1.2801 |
| H8 |
-0.8736 |
1.2801 |
-1.4064 |
|
-1.4064 |
-0.8736 |
1.2801 |
| H9 |
-0.8736 |
-1.2801 |
-1.4064 |
|
-1.4064 |
-0.8736 |
-1.2801 |
| H10 |
0.8736 |
-1.2801 |
-1.4064 |
|
-1.4064 |
0.8736 |
-1.2801 |
| H11 |
0.0000 |
3.4424 |
-0.4547 |
|
-0.4547 |
0.0000 |
3.4424 |
| H12 |
-0.8797 |
2.5374 |
0.7948 |
|
0.7948 |
-0.8797 |
2.5374 |
| H13 |
0.8797 |
2.5374 |
0.7948 |
|
0.7948 |
0.8797 |
2.5374 |
| H14 |
0.0000 |
-3.4424 |
-0.4547 |
|
-0.4547 |
0.0000 |
-3.4424 |
| H15 |
0.8797 |
-2.5374 |
0.7948 |
|
0.7948 |
0.8797 |
-2.5374 |
| H16 |
-0.8797 |
-2.5374 |
0.7948 |
|
0.7948 |
-0.8797 |
-2.5374 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2105 |
2.3894 |
2.3894 |
2.7672 |
2.7672 |
3.0906 |
3.0906 |
3.0906 |
3.0906 |
3.8491 |
2.7269 |
2.7269 |
3.8491 |
2.7269 |
2.7269 |
| C2 |
1.2105 |
|
1.5204 |
1.5204 |
2.5318 |
2.5318 |
2.1316 |
2.1316 |
2.1316 |
2.1316 |
3.4802 |
2.7851 |
2.7851 |
3.4802 |
2.7851 |
2.7851 |
| C3 |
2.3894 |
1.5204 |
| 2.5882 |
1.5220 |
3.9261 |
1.0982 |
1.0982 |
2.7987 |
2.7987 |
2.1672 |
2.1630 |
2.1630 |
4.7451 |
4.2206 |
4.2206 |
| C4 |
2.3894 |
1.5204 |
2.5882 |
| 3.9261 |
1.5220 |
2.7987 |
2.7987 |
1.0982 |
1.0982 |
4.7451 |
4.2206 |
4.2206 |
2.1672 |
2.1630 |
2.1630 |
| C5 |
2.7672 |
2.5318 |
1.5220 |
3.9261 |
| 5.0604 |
2.1770 |
2.1770 |
4.2065 |
4.2065 |
1.0928 |
1.0925 |
1.0925 |
6.0028 |
5.1840 |
5.1840 |
| C6 |
2.7672 |
2.5318 |
3.9261 |
1.5220 |
5.0604 |
| 4.2065 |
4.2065 |
2.1770 |
2.1770 |
6.0028 |
5.1840 |
5.1840 |
1.0928 |
1.0925 |
1.0925 |
| H7 |
3.0906 |
2.1316 |
1.0982 |
2.7987 |
2.1770 |
4.2065 |
| 1.7471 |
3.0995 |
2.5602 |
2.5188 |
3.0822 |
2.5350 |
4.8960 |
4.4067 |
4.7427 |
| H8 |
3.0906 |
2.1316 |
1.0982 |
2.7987 |
2.1770 |
4.2065 |
1.7471 |
| 2.5602 |
3.0995 |
2.5188 |
2.5350 |
3.0822 |
4.8960 |
4.7427 |
4.4067 |
| H9 |
3.0906 |
2.1316 |
2.7987 |
1.0982 |
4.2065 |
2.1770 |
3.0995 |
2.5602 |
| 1.7471 |
4.8960 |
4.4067 |
4.7427 |
2.5188 |
3.0822 |
2.5350 |
| H10 |
3.0906 |
2.1316 |
2.7987 |
1.0982 |
4.2065 |
2.1770 |
2.5602 |
3.0995 |
1.7471 |
| 4.8960 |
4.7427 |
4.4067 |
2.5188 |
2.5350 |
3.0822 |
| H11 |
3.8491 |
3.4802 |
2.1672 |
4.7451 |
1.0928 |
6.0028 |
2.5188 |
2.5188 |
4.8960 |
4.8960 |
| 1.7759 |
1.7759 |
6.8847 |
6.1720 |
6.1720 |
| H12 |
2.7269 |
2.7851 |
2.1630 |
4.2206 |
1.0925 |
5.1840 |
3.0822 |
2.5350 |
4.4067 |
4.7427 |
1.7759 |
| 1.7595 |
6.1720 |
5.3712 |
5.0749 |
| H13 |
2.7269 |
2.7851 |
2.1630 |
4.2206 |
1.0925 |
5.1840 |
2.5350 |
3.0822 |
4.7427 |
4.4067 |
1.7759 |
1.7595 |
| 6.1720 |
5.0749 |
5.3712 |
| H14 |
3.8491 |
3.4802 |
4.7451 |
2.1672 |
6.0028 |
1.0928 |
4.8960 |
4.8960 |
2.5188 |
2.5188 |
6.8847 |
6.1720 |
6.1720 |
| 1.7759 |
1.7759 |
| H15 |
2.7269 |
2.7851 |
4.2206 |
2.1630 |
5.1840 |
1.0925 |
4.4067 |
4.7427 |
3.0822 |
2.5350 |
6.1720 |
5.3712 |
5.0749 |
1.7759 |
| 1.7595 |
| H16 |
2.7269 |
2.7851 |
4.2206 |
2.1630 |
5.1840 |
1.0925 |
4.7427 |
4.4067 |
2.5350 |
3.0822 |
6.1720 |
5.0749 |
5.3712 |
1.7759 |
1.7595 |
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Maximum atom distance is 6.8847Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.662 |
|
O1 |
C2 |
C4 |
121.662 |
|
C2 |
C3 |
C5 |
112.641 |
|
C2 |
C4 |
C6 |
112.641 |
|
C3 |
C2 |
C4 |
116.676 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.890 |
|
C2 |
C3 |
H8 |
107.890 |
|
C2 |
C4 |
H9 |
107.890 |
|
C2 |
C4 |
H10 |
107.890 |
|
C3 |
C5 |
H11 |
110.891 |
|
C3 |
C5 |
H12 |
110.568 |
|
C3 |
C5 |
H13 |
110.568 |
|
C4 |
C6 |
H14 |
110.891 |
|
C4 |
C6 |
H15 |
110.568 |
|
C4 |
C6 |
H16 |
110.568 |
|
C5 |
C3 |
H7 |
111.340 |
|
C5 |
C3 |
H8 |
111.340 |
|
C6 |
C4 |
H9 |
111.340 |
|
C6 |
C4 |
H10 |
111.340 |
|
H7 |
C3 |
H8 |
105.392 |
|
H9 |
C4 |
H10 |
105.392 |
|
H11 |
C5 |
H12 |
108.719 |
|
H11 |
C5 |
H13 |
108.719 |
|
H12 |
C5 |
H13 |
107.274 |
|
H14 |
C6 |
H15 |
108.719 |
|
H14 |
C6 |
H16 |
108.719 |
|
H15 |
C6 |
H16 |
107.274 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.