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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
PBEPBE/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 |
1.2938 |
|
1.2938 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0731 |
|
0.0731 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2944 |
-0.7316 |
|
-0.7316 |
0.0000 |
1.2944 |
| C4 |
0.0000 |
-1.2944 |
-0.7316 |
|
-0.7316 |
0.0000 |
-1.2944 |
| C5 |
0.0000 |
2.5541 |
0.1257 |
|
0.1257 |
0.0000 |
2.5541 |
| C6 |
0.0000 |
-2.5541 |
0.1257 |
|
0.1257 |
0.0000 |
-2.5541 |
| H7 |
0.8737 |
1.2680 |
-1.4059 |
|
-1.4059 |
0.8737 |
1.2680 |
| H8 |
-0.8737 |
1.2680 |
-1.4059 |
|
-1.4059 |
-0.8737 |
1.2680 |
| H9 |
-0.8737 |
-1.2680 |
-1.4059 |
|
-1.4059 |
-0.8737 |
-1.2680 |
| H10 |
0.8737 |
-1.2680 |
-1.4059 |
|
-1.4059 |
0.8737 |
-1.2680 |
| H11 |
0.0000 |
3.4552 |
-0.5020 |
|
-0.5020 |
0.0000 |
3.4552 |
| H12 |
-0.8825 |
2.5845 |
0.7776 |
|
0.7776 |
-0.8825 |
2.5845 |
| H13 |
0.8825 |
2.5845 |
0.7776 |
|
0.7776 |
0.8825 |
2.5845 |
| H14 |
0.0000 |
-3.4552 |
-0.5020 |
|
-0.5020 |
0.0000 |
-3.4552 |
| H15 |
0.8825 |
-2.5845 |
0.7776 |
|
0.7776 |
0.8825 |
-2.5845 |
| H16 |
-0.8825 |
-2.5845 |
0.7776 |
|
0.7776 |
-0.8825 |
-2.5845 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2207 |
2.4037 |
2.4037 |
2.8086 |
2.8086 |
3.1080 |
3.1080 |
3.1080 |
3.1080 |
3.8940 |
2.7794 |
2.7794 |
3.8940 |
2.7794 |
2.7794 |
| C2 |
1.2207 |
|
1.5242 |
1.5242 |
2.5547 |
2.5547 |
2.1351 |
2.1351 |
2.1351 |
2.1351 |
3.5027 |
2.8204 |
2.8204 |
3.5027 |
2.8204 |
2.8204 |
| C3 |
2.4037 |
1.5242 |
| 2.5889 |
1.5237 |
3.9429 |
1.1040 |
1.1040 |
2.7901 |
2.7901 |
2.1729 |
2.1727 |
2.1727 |
4.7552 |
4.2547 |
4.2547 |
| C4 |
2.4037 |
1.5242 |
2.5889 |
| 3.9429 |
1.5237 |
2.7901 |
2.7901 |
1.1040 |
1.1040 |
4.7552 |
4.2547 |
4.2547 |
2.1729 |
2.1727 |
2.1727 |
| C5 |
2.8086 |
2.5547 |
1.5237 |
3.9429 |
| 5.1082 |
2.1825 |
2.1825 |
4.2093 |
4.2093 |
1.0982 |
1.0976 |
1.0976 |
6.0420 |
5.2545 |
5.2545 |
| C6 |
2.8086 |
2.5547 |
3.9429 |
1.5237 |
5.1082 |
| 4.2093 |
4.2093 |
2.1825 |
2.1825 |
6.0420 |
5.2545 |
5.2545 |
1.0982 |
1.0976 |
1.0976 |
| H7 |
3.1080 |
2.1351 |
1.1040 |
2.7901 |
2.1825 |
4.2093 |
| 1.7475 |
3.0798 |
2.5360 |
2.5227 |
3.0960 |
2.5497 |
4.8877 |
4.4283 |
4.7638 |
| H8 |
3.1080 |
2.1351 |
1.1040 |
2.7901 |
2.1825 |
4.2093 |
1.7475 |
| 2.5360 |
3.0798 |
2.5227 |
2.5497 |
3.0960 |
4.8877 |
4.7638 |
4.4283 |
| H9 |
3.1080 |
2.1351 |
2.7901 |
1.1040 |
4.2093 |
2.1825 |
3.0798 |
2.5360 |
| 1.7475 |
4.8877 |
4.4283 |
4.7638 |
2.5227 |
3.0960 |
2.5497 |
| H10 |
3.1080 |
2.1351 |
2.7901 |
1.1040 |
4.2093 |
2.1825 |
2.5360 |
3.0798 |
1.7475 |
| 4.8877 |
4.7638 |
4.4283 |
2.5227 |
2.5497 |
3.0960 |
| H11 |
3.8940 |
3.5027 |
2.1729 |
4.7552 |
1.0982 |
6.0420 |
2.5227 |
2.5227 |
4.8877 |
4.8877 |
| 1.7817 |
1.7817 |
6.9104 |
6.2365 |
6.2365 |
| H12 |
2.7794 |
2.8204 |
2.1727 |
4.2547 |
1.0976 |
5.2545 |
3.0960 |
2.5497 |
4.4283 |
4.7638 |
1.7817 |
| 1.7649 |
6.2365 |
5.4620 |
5.1690 |
| H13 |
2.7794 |
2.8204 |
2.1727 |
4.2547 |
1.0976 |
5.2545 |
2.5497 |
3.0960 |
4.7638 |
4.4283 |
1.7817 |
1.7649 |
| 6.2365 |
5.1690 |
5.4620 |
| H14 |
3.8940 |
3.5027 |
4.7552 |
2.1729 |
6.0420 |
1.0982 |
4.8877 |
4.8877 |
2.5227 |
2.5227 |
6.9104 |
6.2365 |
6.2365 |
| 1.7817 |
1.7817 |
| H15 |
2.7794 |
2.8204 |
4.2547 |
2.1727 |
5.2545 |
1.0976 |
4.4283 |
4.7638 |
3.0960 |
2.5497 |
6.2365 |
5.4620 |
5.1690 |
1.7817 |
| 1.7649 |
| H16 |
2.7794 |
2.8204 |
4.2547 |
2.1727 |
5.2545 |
1.0976 |
4.7638 |
4.4283 |
2.5497 |
3.0960 |
6.2365 |
5.1690 |
5.4620 |
1.7817 |
1.7649 |
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Maximum atom distance is 6.9104Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.867 |
|
O1 |
C2 |
C4 |
121.867 |
|
C2 |
C3 |
C5 |
113.896 |
|
C2 |
C4 |
C6 |
113.896 |
|
C3 |
C2 |
C4 |
116.266 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.586 |
|
C2 |
C3 |
H8 |
107.586 |
|
C2 |
C4 |
H9 |
107.586 |
|
C2 |
C4 |
H10 |
107.586 |
|
C3 |
C5 |
H11 |
110.902 |
|
C3 |
C5 |
H12 |
110.921 |
|
C3 |
C5 |
H13 |
110.921 |
|
C4 |
C6 |
H14 |
110.902 |
|
C4 |
C6 |
H15 |
110.921 |
|
C4 |
C6 |
H16 |
110.921 |
|
C5 |
C3 |
H7 |
111.311 |
|
C5 |
C3 |
H8 |
111.311 |
|
C6 |
C4 |
H9 |
111.311 |
|
C6 |
C4 |
H10 |
111.311 |
|
H7 |
C3 |
H8 |
104.637 |
|
H9 |
C4 |
H10 |
104.637 |
|
H11 |
C5 |
H12 |
108.469 |
|
H11 |
C5 |
H13 |
108.469 |
|
H12 |
C5 |
H13 |
107.026 |
|
H14 |
C6 |
H15 |
108.469 |
|
H14 |
C6 |
H16 |
108.469 |
|
H15 |
C6 |
H16 |
107.026 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.