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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
QCISD(T)=FULL/aug-cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.2954 |
|
1.2954 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0660 |
|
0.0660 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2996 |
-0.7406 |
|
-0.7406 |
0.0000 |
1.2996 |
| C4 |
0.0000 |
-1.2996 |
-0.7406 |
|
-0.7406 |
0.0000 |
-1.2996 |
| C5 |
0.0000 |
2.5593 |
0.1345 |
|
0.1345 |
0.0000 |
2.5593 |
| C6 |
0.0000 |
-2.5593 |
0.1345 |
|
0.1345 |
0.0000 |
-2.5593 |
| H7 |
0.8828 |
1.2767 |
-1.4099 |
|
-1.4099 |
0.8828 |
1.2767 |
| H8 |
-0.8828 |
1.2767 |
-1.4099 |
|
-1.4099 |
-0.8828 |
1.2767 |
| H9 |
-0.8828 |
-1.2767 |
-1.4099 |
|
-1.4099 |
-0.8828 |
-1.2767 |
| H10 |
0.8828 |
-1.2767 |
-1.4099 |
|
-1.4099 |
0.8828 |
-1.2767 |
| H11 |
0.0000 |
3.4663 |
-0.4946 |
|
-0.4946 |
0.0000 |
3.4663 |
| H12 |
-0.8899 |
2.5814 |
0.7856 |
|
0.7856 |
-0.8899 |
2.5814 |
| H13 |
0.8899 |
2.5814 |
0.7856 |
|
0.7856 |
0.8899 |
2.5814 |
| H14 |
0.0000 |
-3.4663 |
-0.4946 |
|
-0.4946 |
0.0000 |
-3.4663 |
| H15 |
0.8899 |
-2.5814 |
0.7856 |
|
0.7856 |
0.8899 |
-2.5814 |
| H16 |
-0.8899 |
-2.5814 |
0.7856 |
|
0.7856 |
-0.8899 |
-2.5814 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2294 |
2.4154 |
2.4154 |
2.8103 |
2.8103 |
3.1189 |
3.1189 |
3.1189 |
3.1189 |
3.9012 |
2.7776 |
2.7776 |
3.9012 |
2.7776 |
2.7776 |
| C2 |
1.2294 |
|
1.5296 |
1.5296 |
2.5603 |
2.5603 |
2.1418 |
2.1418 |
2.1418 |
2.1418 |
3.5113 |
2.8237 |
2.8237 |
3.5113 |
2.8237 |
2.8237 |
| C3 |
2.4154 |
1.5296 |
| 2.5992 |
1.5339 |
3.9569 |
1.1080 |
1.1080 |
2.8044 |
2.8044 |
2.1806 |
2.1827 |
2.1827 |
4.7722 |
4.2642 |
4.2642 |
| C4 |
2.4154 |
1.5296 |
2.5992 |
| 3.9569 |
1.5339 |
2.8044 |
2.8044 |
1.1080 |
1.1080 |
4.7722 |
4.2642 |
4.2642 |
2.1806 |
2.1827 |
2.1827 |
| C5 |
2.8103 |
2.5603 |
1.5339 |
3.9569 |
| 5.1187 |
2.1931 |
2.1931 |
4.2284 |
4.2284 |
1.1038 |
1.1028 |
1.1028 |
6.0584 |
5.2576 |
5.2576 |
| C6 |
2.8103 |
2.5603 |
3.9569 |
1.5339 |
5.1187 |
| 4.2284 |
4.2284 |
2.1931 |
2.1931 |
6.0584 |
5.2576 |
5.2576 |
1.1038 |
1.1028 |
1.1028 |
| H7 |
3.1189 |
2.1418 |
1.1080 |
2.8044 |
2.1931 |
4.2284 |
| 1.7655 |
3.1043 |
2.5534 |
2.5320 |
3.1088 |
2.5539 |
4.9105 |
4.4390 |
4.7799 |
| H8 |
3.1189 |
2.1418 |
1.1080 |
2.8044 |
2.1931 |
4.2284 |
1.7655 |
| 2.5534 |
3.1043 |
2.5320 |
2.5539 |
3.1088 |
4.9105 |
4.7799 |
4.4390 |
| H9 |
3.1189 |
2.1418 |
2.8044 |
1.1080 |
4.2284 |
2.1931 |
3.1043 |
2.5534 |
| 1.7655 |
4.9105 |
4.4390 |
4.7799 |
2.5320 |
3.1088 |
2.5539 |
| H10 |
3.1189 |
2.1418 |
2.8044 |
1.1080 |
4.2284 |
2.1931 |
2.5534 |
3.1043 |
1.7655 |
| 4.9105 |
4.7799 |
4.4390 |
2.5320 |
2.5539 |
3.1088 |
| H11 |
3.9012 |
3.5113 |
2.1806 |
4.7722 |
1.1038 |
6.0584 |
2.5320 |
2.5320 |
4.9105 |
4.9105 |
| 1.7927 |
1.7927 |
6.9325 |
6.2454 |
6.2454 |
| H12 |
2.7776 |
2.8237 |
2.1827 |
4.2642 |
1.1028 |
5.2576 |
3.1088 |
2.5539 |
4.4390 |
4.7799 |
1.7927 |
| 1.7798 |
6.2454 |
5.4609 |
5.1627 |
| H13 |
2.7776 |
2.8237 |
2.1827 |
4.2642 |
1.1028 |
5.2576 |
2.5539 |
3.1088 |
4.7799 |
4.4390 |
1.7927 |
1.7798 |
| 6.2454 |
5.1627 |
5.4609 |
| H14 |
3.9012 |
3.5113 |
4.7722 |
2.1806 |
6.0584 |
1.1038 |
4.9105 |
4.9105 |
2.5320 |
2.5320 |
6.9325 |
6.2454 |
6.2454 |
| 1.7927 |
1.7927 |
| H15 |
2.7776 |
2.8237 |
4.2642 |
2.1827 |
5.2576 |
1.1028 |
4.4390 |
4.7799 |
3.1088 |
2.5539 |
6.2454 |
5.4609 |
5.1627 |
1.7927 |
| 1.7798 |
| H16 |
2.7776 |
2.8237 |
4.2642 |
2.1827 |
5.2576 |
1.1028 |
4.7799 |
4.4390 |
2.5539 |
3.1088 |
6.2454 |
5.1627 |
5.4609 |
1.7927 |
1.7798 |
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Maximum atom distance is 6.9325Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.826 |
|
O1 |
C2 |
C4 |
121.826 |
|
C2 |
C3 |
C5 |
113.386 |
|
C2 |
C4 |
C6 |
113.386 |
|
C3 |
C2 |
C4 |
116.348 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.515 |
|
C2 |
C3 |
H8 |
107.515 |
|
C2 |
C4 |
H9 |
107.515 |
|
C2 |
C4 |
H10 |
107.515 |
|
C3 |
C5 |
H11 |
110.461 |
|
C3 |
C5 |
H12 |
110.684 |
|
C3 |
C5 |
H13 |
110.684 |
|
C4 |
C6 |
H14 |
110.461 |
|
C4 |
C6 |
H15 |
110.684 |
|
C4 |
C6 |
H16 |
110.684 |
|
C5 |
C3 |
H7 |
111.198 |
|
C5 |
C3 |
H8 |
111.198 |
|
C6 |
C4 |
H9 |
111.198 |
|
C6 |
C4 |
H10 |
111.198 |
|
H7 |
C3 |
H8 |
105.633 |
|
H9 |
C4 |
H10 |
105.633 |
|
H11 |
C5 |
H12 |
108.669 |
|
H11 |
C5 |
H13 |
108.669 |
|
H12 |
C5 |
H13 |
107.590 |
|
H14 |
C6 |
H15 |
108.669 |
|
H14 |
C6 |
H16 |
108.669 |
|
H15 |
C6 |
H16 |
107.590 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.