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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
B3LYP/SDD
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.3167 |
|
1.3167 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.0682 |
|
0.0682 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.3011 |
-0.7401 |
|
-0.7401 |
0.0000 |
1.3011 |
| C4 |
0.0000 |
-1.3011 |
-0.7401 |
|
-0.7401 |
0.0000 |
-1.3011 |
| C5 |
0.0000 |
2.5727 |
0.1242 |
|
0.1242 |
0.0000 |
2.5727 |
| C6 |
0.0000 |
-2.5727 |
0.1242 |
|
0.1242 |
0.0000 |
-2.5727 |
| H7 |
0.8764 |
1.2840 |
-1.4076 |
|
-1.4076 |
0.8764 |
1.2840 |
| H8 |
-0.8764 |
1.2840 |
-1.4076 |
|
-1.4076 |
-0.8764 |
1.2840 |
| H9 |
-0.8764 |
-1.2840 |
-1.4076 |
|
-1.4076 |
-0.8764 |
-1.2840 |
| H10 |
0.8764 |
-1.2840 |
-1.4076 |
|
-1.4076 |
0.8764 |
-1.2840 |
| H11 |
0.0000 |
3.4692 |
-0.5086 |
|
-0.5086 |
0.0000 |
3.4692 |
| H12 |
-0.8816 |
2.6041 |
0.7740 |
|
0.7740 |
-0.8816 |
2.6041 |
| H13 |
0.8816 |
2.6041 |
0.7740 |
|
0.7740 |
0.8816 |
2.6041 |
| H14 |
0.0000 |
-3.4692 |
-0.5086 |
|
-0.5086 |
0.0000 |
-3.4692 |
| H15 |
0.8816 |
-2.6041 |
0.7740 |
|
0.7740 |
0.8816 |
-2.6041 |
| H16 |
-0.8816 |
-2.6041 |
0.7740 |
|
0.7740 |
-0.8816 |
-2.6041 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| O1 |
|
1.2485 |
2.4339 |
2.4339 |
2.8357 |
2.8357 |
3.1366 |
3.1366 |
3.1366 |
3.1366 |
3.9201 |
2.8023 |
2.8023 |
3.9201 |
2.8023 |
2.8023 |
| C2 |
1.2485 |
|
1.5318 |
1.5318 |
2.5733 |
2.5733 |
2.1435 |
2.1435 |
2.1435 |
2.1435 |
3.5168 |
2.8384 |
2.8384 |
3.5168 |
2.8384 |
2.8384 |
| C3 |
2.4339 |
1.5318 |
| 2.6022 |
1.5375 |
3.9691 |
1.1017 |
1.1017 |
2.8100 |
2.8100 |
2.1804 |
2.1835 |
2.1835 |
4.7759 |
4.2802 |
4.2802 |
| C4 |
2.4339 |
1.5318 |
2.6022 |
| 3.9691 |
1.5375 |
2.8100 |
2.8100 |
1.1017 |
1.1017 |
4.7759 |
4.2802 |
4.2802 |
2.1804 |
2.1835 |
2.1835 |
| C5 |
2.8357 |
2.5733 |
1.5375 |
3.9691 |
| 5.1454 |
2.1852 |
2.1852 |
4.2412 |
4.2412 |
1.0973 |
1.0957 |
1.0957 |
6.0749 |
5.2913 |
5.2913 |
| C6 |
2.8357 |
2.5733 |
3.9691 |
1.5375 |
5.1454 |
| 4.2412 |
4.2412 |
2.1852 |
2.1852 |
6.0749 |
5.2913 |
5.2913 |
1.0973 |
1.0957 |
1.0957 |
| H7 |
3.1366 |
2.1435 |
1.1017 |
2.8100 |
2.1852 |
4.2412 |
| 1.7527 |
3.1090 |
2.5679 |
2.5202 |
3.0972 |
2.5499 |
4.9161 |
4.4583 |
4.7923 |
| H8 |
3.1366 |
2.1435 |
1.1017 |
2.8100 |
2.1852 |
4.2412 |
1.7527 |
| 2.5679 |
3.1090 |
2.5202 |
2.5499 |
3.0972 |
4.9161 |
4.7923 |
4.4583 |
| H9 |
3.1366 |
2.1435 |
2.8100 |
1.1017 |
4.2412 |
2.1852 |
3.1090 |
2.5679 |
| 1.7527 |
4.9161 |
4.4583 |
4.7923 |
2.5202 |
3.0972 |
2.5499 |
| H10 |
3.1366 |
2.1435 |
2.8100 |
1.1017 |
4.2412 |
2.1852 |
2.5679 |
3.1090 |
1.7527 |
| 4.9161 |
4.7923 |
4.4583 |
2.5202 |
2.5499 |
3.0972 |
| H11 |
3.9201 |
3.5168 |
2.1804 |
4.7759 |
1.0973 |
6.0749 |
2.5202 |
2.5202 |
4.9161 |
4.9161 |
| 1.7807 |
1.7807 |
6.9384 |
6.2695 |
6.2695 |
| H12 |
2.8023 |
2.8384 |
2.1835 |
4.2802 |
1.0957 |
5.2913 |
3.0972 |
2.5499 |
4.4583 |
4.7923 |
1.7807 |
| 1.7632 |
6.2695 |
5.4985 |
5.2081 |
| H13 |
2.8023 |
2.8384 |
2.1835 |
4.2802 |
1.0957 |
5.2913 |
2.5499 |
3.0972 |
4.7923 |
4.4583 |
1.7807 |
1.7632 |
| 6.2695 |
5.2081 |
5.4985 |
| H14 |
3.9201 |
3.5168 |
4.7759 |
2.1804 |
6.0749 |
1.0973 |
4.9161 |
4.9161 |
2.5202 |
2.5202 |
6.9384 |
6.2695 |
6.2695 |
| 1.7807 |
1.7807 |
| H15 |
2.8023 |
2.8384 |
4.2802 |
2.1835 |
5.2913 |
1.0957 |
4.4583 |
4.7923 |
3.0972 |
2.5499 |
6.2695 |
5.4985 |
5.2081 |
1.7807 |
| 1.7632 |
| H16 |
2.8023 |
2.8384 |
4.2802 |
2.1835 |
5.2913 |
1.0957 |
4.7923 |
4.4583 |
2.5499 |
3.0972 |
6.2695 |
5.2081 |
5.4985 |
1.7807 |
1.7632 |
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Maximum atom distance is 6.9384Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
121.852 |
|
O1 |
C2 |
C4 |
121.852 |
|
C2 |
C3 |
C5 |
113.944 |
|
C2 |
C4 |
C6 |
113.944 |
|
C3 |
C2 |
C4 |
116.297 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
107.846 |
|
C2 |
C3 |
H8 |
107.846 |
|
C2 |
C4 |
H9 |
107.846 |
|
C2 |
C4 |
H10 |
107.846 |
|
C3 |
C5 |
H11 |
110.580 |
|
C3 |
C5 |
H12 |
110.923 |
|
C3 |
C5 |
H13 |
110.923 |
|
C4 |
C6 |
H14 |
110.580 |
|
C4 |
C6 |
H15 |
110.923 |
|
C4 |
C6 |
H16 |
110.923 |
|
C5 |
C3 |
H7 |
110.698 |
|
C5 |
C3 |
H8 |
110.698 |
|
C6 |
C4 |
H9 |
110.698 |
|
C6 |
C4 |
H10 |
110.698 |
|
H7 |
C3 |
H8 |
105.397 |
|
H9 |
C4 |
H10 |
105.397 |
|
H11 |
C5 |
H12 |
108.581 |
|
H11 |
C5 |
H13 |
108.581 |
|
H12 |
C5 |
H13 |
107.142 |
|
H14 |
C6 |
H15 |
108.581 |
|
H14 |
C6 |
H16 |
108.581 |
|
H15 |
C6 |
H16 |
107.142 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.